4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,6-dimethylpyridine-2-carboxamide

C24H30F2N6O3 — CID 155178554

IUPAC4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,6-dimethylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC(F)F)ncc23)cc(C)n1
InChIInChI=1S/C24H30F2N6O3/c1-13-8-16(9-19(29-13)22(34)27-3)18-10-20(15-4-6-17(33)7-5-15)32-21(18)11-28-24(31-32)30-14(2)12-35-23(25)26/h8-11,14-15,17,23,33H,4-7,12H2,1-3H3,(H,27,34)(H,30,31)/t14-,15?,17?/m0/s1
InChIKeyURMHXPMDYQVNEK-UQPPLGOBSA-N
MW488.54 g/mol
LogP3.52
Rot. Bonds8

About 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,6-dimethylpyridine-2-carboxamide

4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,6-dimethylpyridine-2-carboxamide (PubChem CID 155178554) has the molecular formula C24H30F2N6O3 and a molecular weight of 488.54 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,6-dimethylpyridine-2-carboxamide.

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,6-dimethylpyridine-2-carboxamide
PubChem CID155178554
Molecular FormulaC24H30F2N6O3
Molecular Weight488.54 g/mol
Exact Mass488.23
IUPAC Name4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,6-dimethylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC(F)F)ncc23)cc(C)n1
InChIInChI=1S/C24H30F2N6O3/c1-13-8-16(9-19(29-13)22(34)27-3)18-10-20(15-4-6-17(33)7-5-15)32-21(18)11-28-24(31-32)30-14(2)12-35-23(25)26/h8-11,14-15,17,23,33H,4-7,12H2,1-3H3,(H,27,34)(H,30,31)/t14-,15?,17?/m0/s1
InChIKeyURMHXPMDYQVNEK-UQPPLGOBSA-N
XLogP3.52
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,6-dimethylpyridine-2-carboxamide 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,6-dimethylpyridine-2-carboxamide?
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,6-dimethylpyridine-2-carboxamide (CID 155178554) is 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,6-dimethylpyridine-2-carboxamide.
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,6-dimethylpyridine-2-carboxamide?
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,6-dimethylpyridine-2-carboxamide is CNC(=O)c1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC(F)F)ncc23)cc(C)n1.
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,6-dimethylpyridine-2-carboxamide?
The InChIKey is URMHXPMDYQVNEK-UQPPLGOBSA-N. The full InChI is InChI=1S/C24H30F2N6O3/c1-13-8-16(9-19(29-13)22(34)27-3)18-10-20(15-4-6-17(33)7-5-15)32-21(18)11-28-24(31-32)30-14(2)12-35-23(25)26/h8-11,14-15,17,23,33H,4-7,12H2,1-3H3,(H,27,34)(H,30,31)/t14-,15?,17?/m0/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,6-dimethylpyridine-2-carboxamide?
4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,6-dimethylpyridine-2-carboxamide has a molecular weight of 488.54 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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,6-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 155178554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).