1-[4-[[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone

C29H38F2N6O3 — CID 155178361

IUPAC1-[4-[[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(-c3cc(C4CCC(O)CC4)n4nc(N[C@@H](C)COC(F)F)ncc34)cc2)CC1
InChIInChI=1S/C29H38F2N6O3/c1-19(18-40-28(30)31)33-29-32-16-27-25(15-26(37(27)34-29)23-7-9-24(39)10-8-23)22-5-3-21(4-6-22)17-35-11-13-36(14-12-35)20(2)38/h3-6,15-16,19,23-24,28,39H,7-14,17-18H2,1-2H3,(H,33,34)/t19-,23?,24?/m0/s1
InChIKeyFEPMOMNFDAPGSK-HLJPNSHOSA-N
MW556.66 g/mol
LogP4.12
Rot. Bonds9

About 1-[4-[[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone

1-[4-[[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 155178361) has the molecular formula C29H38F2N6O3 and a molecular weight of 556.66 g/mol. Its IUPAC name is 1-[4-[[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone
PubChem CID155178361
Molecular FormulaC29H38F2N6O3
Molecular Weight556.66 g/mol
Exact Mass556.30
IUPAC Name1-[4-[[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(-c3cc(C4CCC(O)CC4)n4nc(N[C@@H](C)COC(F)F)ncc34)cc2)CC1
InChIInChI=1S/C29H38F2N6O3/c1-19(18-40-28(30)31)33-29-32-16-27-25(15-26(37(27)34-29)23-7-9-24(39)10-8-23)22-5-3-21(4-6-22)17-35-11-13-36(14-12-35)20(2)38/h3-6,15-16,19,23-24,28,39H,7-14,17-18H2,1-2H3,(H,33,34)/t19-,23?,24?/m0/s1
InChIKeyFEPMOMNFDAPGSK-HLJPNSHOSA-N
XLogP4.12
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone (CID 155178361) is 1-[4-[[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2ccc(-c3cc(C4CCC(O)CC4)n4nc(N[C@@H](C)COC(F)F)ncc34)cc2)CC1.
What is the InChIKey of 1-[4-[[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is FEPMOMNFDAPGSK-HLJPNSHOSA-N. The full InChI is InChI=1S/C29H38F2N6O3/c1-19(18-40-28(30)31)33-29-32-16-27-25(15-26(37(27)34-29)23-7-9-24(39)10-8-23)22-5-3-21(4-6-22)17-35-11-13-36(14-12-35)20(2)38/h3-6,15-16,19,23-24,28,39H,7-14,17-18H2,1-2H3,(H,33,34)/t19-,23?,24?/m0/s1.
What are the key properties of 1-[4-[[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone?
1-[4-[[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 556.66 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155178361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).