[(5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone

C25H26F3N7O2 — CID 129236142

IUPAC[(5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone
SMILESCn1c(-c2cc3ccc(OC(F)F)nc3n2CC2CC2)nc2cc(C(=O)N3CC(N)C[C@@H](F)C3)cnc21
InChIInChI=1S/C25H26F3N7O2/c1-33-22-18(6-15(9-30-22)24(36)34-11-16(26)8-17(29)12-34)31-23(33)19-7-14-4-5-20(37-25(27)28)32-21(14)35(19)10-13-2-3-13/h4-7,9,13,16-17,25H,2-3,8,10-12,29H2,1H3/t16-,17?/m1/s1
InChIKeyOWVFKRPVHOBYHK-TZHYSIJRSA-N
MW513.52 g/mol
LogP3.51
Rot. Bonds6

About [(5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone

[(5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone (PubChem CID 129236142) has the molecular formula C25H26F3N7O2 and a molecular weight of 513.52 g/mol. Its IUPAC name is [(5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[(5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone
PubChem CID129236142
Molecular FormulaC25H26F3N7O2
Molecular Weight513.52 g/mol
Exact Mass513.21
IUPAC Name[(5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone
SMILESCn1c(-c2cc3ccc(OC(F)F)nc3n2CC2CC2)nc2cc(C(=O)N3CC(N)C[C@@H](F)C3)cnc21
InChIInChI=1S/C25H26F3N7O2/c1-33-22-18(6-15(9-30-22)24(36)34-11-16(26)8-17(29)12-34)31-23(33)19-7-14-4-5-20(37-25(27)28)32-21(14)35(19)10-13-2-3-13/h4-7,9,13,16-17,25H,2-3,8,10-12,29H2,1H3/t16-,17?/m1/s1
InChIKeyOWVFKRPVHOBYHK-TZHYSIJRSA-N
XLogP3.51
TPSA104.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-3-methoxy-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902376
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 90283326
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone
CID 90286489
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-(difluoromethoxy)-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76903329
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 77106864
7-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N,2,3-tetramethylimidazo[4,5-b]pyridine-6-carboxamide
CID 10743446
2-(5-(3-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl)-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 25030803
(3-(2,4-difluorophenyl)-5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone
CID 44426971
2-(3-methoxyphenyl)-N-(4-methyl-3-pyridinyl)-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 57766676
2-(4-methoxyphenyl)-N-(4-methyl-3-pyridinyl)-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 57766728
N-(cyclopropylmethyl)-1-[(6-methoxy-5-methyl-pyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 72792632
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 89704940

Frequently Asked Questions

What is the IUPAC name of [(5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone?
The IUPAC name of [(5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone (CID 129236142) is [(5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone.
What is the SMILES notation for [(5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone?
The canonical SMILES for [(5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone is Cn1c(-c2cc3ccc(OC(F)F)nc3n2CC2CC2)nc2cc(C(=O)N3CC(N)C[C@@H](F)C3)cnc21.
What is the InChIKey of [(5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone?
The InChIKey is OWVFKRPVHOBYHK-TZHYSIJRSA-N. The full InChI is InChI=1S/C25H26F3N7O2/c1-33-22-18(6-15(9-30-22)24(36)34-11-16(26)8-17(29)12-34)31-23(33)19-7-14-4-5-20(37-25(27)28)32-21(14)35(19)10-13-2-3-13/h4-7,9,13,16-17,25H,2-3,8,10-12,29H2,1H3/t16-,17?/m1/s1.
What are the key properties of [(5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone?
[(5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone has a molecular weight of 513.52 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone is sourced from PubChem (CID 129236142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).