4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-morpholin-4-ylmethanone;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-pyrrolidin-1-ylmethanone

C79H106F2N20O8 — CID 158762250

IUPAC4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-morpholin-4-ylmethanone;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-pyrrolidin-1-ylmethanone
SMILESCNC(=O)c1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC(F)F)ncc23)ccn1.COC[C@H](C)Nc1ncc2c(-c3cnn(C4(C(=O)N5CCCC5)CC4)c3)cc(C3CCC(C)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C4(C(=O)N5CCOCC5)CC4)c3)cc(C3CCC(C)CC3)n2n1
InChIInChI=1S/C28H39N7O3.C28H39N7O2.C23H28F2N6O3/c1-19-4-6-21(7-5-19)24-14-23(25-16-29-27(32-35(24)25)31-20(2)18-37-3)22-15-30-34(17-22)28(8-9-28)26(36)33-10-12-38-13-11-33;1-19-6-8-21(9-7-19)24-14-23(25-16-29-27(32-35(24)25)31-20(2)18-37-3)22-15-30-34(17-22)28(10-11-28)26(36)33-12-4-5-13-33;1-13(12-34-22(24)25)29-23-28-11-20-17(15-7-8-27-18(9-15)21(33)26-2)10-19(31(20)30-23)14-3-5-16(32)6-4-14/h14-17,19-21H,4-13,18H2,1-3H3,(H,31,32);14-17,19-21H,4-13,18H2,1-3H3,(H,31,32);7-11,13-14,16,22,32H,3-6,12H2,1-2H3,(H,26,33)(H,29,30)/t2*19?,20-,21?;13-,14?,16?/m000/s1
InChIKeyIOUZXFKHSGVCLA-OGZOIZMASA-N
MW1501.84 g/mol
LogP11.34
Rot. Bonds24

About 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-morpholin-4-ylmethanone;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-pyrrolidin-1-ylmethanone

4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-morpholin-4-ylmethanone;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-pyrrolidin-1-ylmethanone (PubChem CID 158762250) has the molecular formula C79H106F2N20O8 and a molecular weight of 1501.84 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-morpholin-4-ylmethanone;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-morpholin-4-ylmethanone;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-pyrrolidin-1-ylmethanone
PubChem CID158762250
Molecular FormulaC79H106F2N20O8
Molecular Weight1501.84 g/mol
Exact Mass1500.85
IUPAC Name4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-morpholin-4-ylmethanone;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-pyrrolidin-1-ylmethanone
SMILESCNC(=O)c1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC(F)F)ncc23)ccn1.COC[C@H](C)Nc1ncc2c(-c3cnn(C4(C(=O)N5CCCC5)CC4)c3)cc(C3CCC(C)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C4(C(=O)N5CCOCC5)CC4)c3)cc(C3CCC(C)CC3)n2n1
InChIInChI=1S/C28H39N7O3.C28H39N7O2.C23H28F2N6O3/c1-19-4-6-21(7-5-19)24-14-23(25-16-29-27(32-35(24)25)31-20(2)18-37-3)22-15-30-34(17-22)28(8-9-28)26(36)33-10-12-38-13-11-33;1-19-6-8-21(9-7-19)24-14-23(25-16-29-27(32-35(24)25)31-20(2)18-37-3)22-15-30-34(17-22)28(10-11-28)26(36)33-12-4-5-13-33;1-13(12-34-22(24)25)29-23-28-11-20-17(15-7-8-27-18(9-15)21(33)26-2)10-19(31(20)30-23)14-3-5-16(32)6-4-14/h14-17,19-21H,4-13,18H2,1-3H3,(H,31,32);14-17,19-21H,4-13,18H2,1-3H3,(H,31,32);7-11,13-14,16,22,32H,3-6,12H2,1-2H3,(H,26,33)(H,29,30)/t2*19?,20-,21?;13-,14?,16?/m000/s1
InChIKeyIOUZXFKHSGVCLA-OGZOIZMASA-N
XLogP11.34
TPSA302.06 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001501.84
LogP ≤ 511.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Analyze 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-morpholin-4-ylmethanone;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-pyrrolidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-morpholin-4-ylmethanone;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-morpholin-4-ylmethanone;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-pyrrolidin-1-ylmethanone (CID 158762250) is 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-morpholin-4-ylmethanone;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-morpholin-4-ylmethanone;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-morpholin-4-ylmethanone;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-pyrrolidin-1-ylmethanone is CNC(=O)c1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC(F)F)ncc23)ccn1.COC[C@H](C)Nc1ncc2c(-c3cnn(C4(C(=O)N5CCCC5)CC4)c3)cc(C3CCC(C)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C4(C(=O)N5CCOCC5)CC4)c3)cc(C3CCC(C)CC3)n2n1.
What is the InChIKey of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-morpholin-4-ylmethanone;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-pyrrolidin-1-ylmethanone?
The InChIKey is IOUZXFKHSGVCLA-OGZOIZMASA-N. The full InChI is InChI=1S/C28H39N7O3.C28H39N7O2.C23H28F2N6O3/c1-19-4-6-21(7-5-19)24-14-23(25-16-29-27(32-35(24)25)31-20(2)18-37-3)22-15-30-34(17-22)28(8-9-28)26(36)33-10-12-38-13-11-33;1-19-6-8-21(9-7-19)24-14-23(25-16-29-27(32-35(24)25)31-20(2)18-37-3)22-15-30-34(17-22)28(10-11-28)26(36)33-12-4-5-13-33;1-13(12-34-22(24)25)29-23-28-11-20-17(15-7-8-27-18(9-15)21(33)26-2)10-19(31(20)30-23)14-3-5-16(32)6-4-14/h14-17,19-21H,4-13,18H2,1-3H3,(H,31,32);14-17,19-21H,4-13,18H2,1-3H3,(H,31,32);7-11,13-14,16,22,32H,3-6,12H2,1-2H3,(H,26,33)(H,29,30)/t2*19?,20-,21?;13-,14?,16?/m000/s1.
What are the key properties of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-morpholin-4-ylmethanone;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-pyrrolidin-1-ylmethanone?
4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-morpholin-4-ylmethanone;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-pyrrolidin-1-ylmethanone has a molecular weight of 1501.84 g/mol, XLogP of 11.34, 24 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-morpholin-4-ylmethanone;[1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]cyclopropyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 158762250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).