[(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

C42H52Cl2N14O2 — CID 158992430

IUPAC[(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
SMILESC[C@@H](c1nc2nc(N3CCC[C@@H](C(=O)N4CCCC4)C3)ccc2[nH]1)n1cc(Cl)cn1.C[C@H](c1nc2nc(N3CCC[C@@H](C(=O)N4CCCC4)C3)ccc2[nH]1)n1cc(Cl)cn1
InChIInChI=1S/2C21H26ClN7O/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
InChIKeyJQIDVQZEFMFFBL-MYUFPIPRSA-N
MW855.88 g/mol
LogP6.51
Rot. Bonds8

About [(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

[(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 (PubChem CID 158992430) has the molecular formula C42H52Cl2N14O2 and a molecular weight of 855.88 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID158992430
Molecular FormulaC42H52Cl2N14O2
Molecular Weight855.88 g/mol
Exact Mass854.38
IUPAC Name[(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
SMILESC[C@@H](c1nc2nc(N3CCC[C@@H](C(=O)N4CCCC4)C3)ccc2[nH]1)n1cc(Cl)cn1.C[C@H](c1nc2nc(N3CCC[C@@H](C(=O)N4CCCC4)C3)ccc2[nH]1)n1cc(Cl)cn1
InChIInChI=1S/2C21H26ClN7O/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
InChIKeyJQIDVQZEFMFFBL-MYUFPIPRSA-N
XLogP6.51
TPSA165.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.88
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H](c1nc2nc(N3CCC[C@@H](C(=O)N4CCCC4)C3)ccc2[nH]1)n1cc(Cl)cn1.C[C@H](c1nc2nc(N3CCC[C@@H](C(=O)N4CCCC4)C3)ccc2[nH]1)n1cc(Cl)cn1.
What is the InChIKey of [(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?
The InChIKey is JQIDVQZEFMFFBL-MYUFPIPRSA-N. The full InChI is InChI=1S/2C21H26ClN7O/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-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?
[(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 has a molecular weight of 855.88 g/mol, XLogP of 6.51, 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-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 is sourced from PubChem (CID 158992430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).