[(3R)-1-[2-[(1R)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[(3R)-1-[2-[(1S)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone

C42H52F2N14O2 — CID 158628324

IUPAC[(3R)-1-[2-[(1R)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[(3R)-1-[2-[(1S)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESC[C@@H](c1nc2nc(N3CCC[C@@H](C(=O)N4CCCC4)C3)ccc2[nH]1)n1cc(F)cn1.C[C@H](c1nc2nc(N3CCC[C@@H](C(=O)N4CCCC4)C3)ccc2[nH]1)n1cc(F)cn1
InChIInChI=1S/2C21H26FN7O/c2*1-14(29-13-16(22)11-23-29)19-24-17-6-7-18(25-20(17)26-19)28-10-4-5-15(12-28)21(30)27-8-2-3-9-27/h2*6-7,11,13-15H,2-5,8-10,12H2,1H3,(H,24,25,26)/t14-,15+;14-,15-/m01/s1
InChIKeyHYWKCSSYMQUPGG-MYUFPIPRSA-N
MW822.97 g/mol
LogP5.48
Rot. Bonds8

About [(3R)-1-[2-[(1R)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[(3R)-1-[2-[(1S)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone

[(3R)-1-[2-[(1R)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[(3R)-1-[2-[(1S)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 158628324) has the molecular formula C42H52F2N14O2 and a molecular weight of 822.97 g/mol. Its IUPAC name is [(3R)-1-[2-[(1R)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[(3R)-1-[2-[(1S)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3R)-1-[2-[(1R)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[(3R)-1-[2-[(1S)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID158628324
Molecular FormulaC42H52F2N14O2
Molecular Weight822.97 g/mol
Exact Mass822.44
IUPAC Name[(3R)-1-[2-[(1R)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[(3R)-1-[2-[(1S)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESC[C@@H](c1nc2nc(N3CCC[C@@H](C(=O)N4CCCC4)C3)ccc2[nH]1)n1cc(F)cn1.C[C@H](c1nc2nc(N3CCC[C@@H](C(=O)N4CCCC4)C3)ccc2[nH]1)n1cc(F)cn1
InChIInChI=1S/2C21H26FN7O/c2*1-14(29-13-16(22)11-23-29)19-24-17-6-7-18(25-20(17)26-19)28-10-4-5-15(12-28)21(30)27-8-2-3-9-27/h2*6-7,11,13-15H,2-5,8-10,12H2,1H3,(H,24,25,26)/t14-,15+;14-,15-/m01/s1
InChIKeyHYWKCSSYMQUPGG-MYUFPIPRSA-N
XLogP5.48
TPSA165.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.97
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(3R)-1-[2-[(1R)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[(3R)-1-[2-[(1S)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

[(3R)-1-[2-[(1R)-1-(4-chloropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[(3R)-1-[2-[(1S)-1-(4-chloropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 158992430
[1-[2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 136994907
2-[5-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-1,3-thiazole-4-carboxylic acid
CID 136619664
[(3R)-1-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 136994914
[(3R)-1-[2-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 136619736
N-methyl-6-[5-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyridine-2-carboxamide
CID 126515402
[(3S)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 93058074
1-[1-(6-methylpyridazin-3-yl)piperidine-3-carbonyl]piperidine-4-carboxamide
CID 121118396
[(3R)-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93055749
(4,4-difluoropiperidin-1-yl)-[1-(6-methyl-2-pyridinyl)piperidin-3-yl]methanone
CID 163354584
[(3R)-1-(4-fluorobenzoyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 936701
[(3S)-1-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95723617

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-[(1R)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[(3R)-1-[2-[(1S)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3R)-1-[2-[(1R)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[(3R)-1-[2-[(1S)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone (CID 158628324) is [(3R)-1-[2-[(1R)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[(3R)-1-[2-[(1S)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3R)-1-[2-[(1R)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[(3R)-1-[2-[(1S)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3R)-1-[2-[(1R)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[(3R)-1-[2-[(1S)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone is C[C@@H](c1nc2nc(N3CCC[C@@H](C(=O)N4CCCC4)C3)ccc2[nH]1)n1cc(F)cn1.C[C@H](c1nc2nc(N3CCC[C@@H](C(=O)N4CCCC4)C3)ccc2[nH]1)n1cc(F)cn1.
What is the InChIKey of [(3R)-1-[2-[(1R)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[(3R)-1-[2-[(1S)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is HYWKCSSYMQUPGG-MYUFPIPRSA-N. The full InChI is InChI=1S/2C21H26FN7O/c2*1-14(29-13-16(22)11-23-29)19-24-17-6-7-18(25-20(17)26-19)28-10-4-5-15(12-28)21(30)27-8-2-3-9-27/h2*6-7,11,13-15H,2-5,8-10,12H2,1H3,(H,24,25,26)/t14-,15+;14-,15-/m01/s1.
What are the key properties of [(3R)-1-[2-[(1R)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[(3R)-1-[2-[(1S)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
[(3R)-1-[2-[(1R)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[(3R)-1-[2-[(1S)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 822.97 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-[(1R)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[(3R)-1-[2-[(1S)-1-(4-fluoropyrazol-1-yl)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 158628324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).