[(3R)-3-aminopiperidin-1-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-(2,2-difluoroethyl)imidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2-difluoropropyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone

C48H50F4N14O2 — CID 155131890

IUPAC[(3R)-3-aminopiperidin-1-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-(2,2-difluoroethyl)imidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2-difluoropropyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone
SMILESCn1c(-c2cc3cc(N[C@@H]4CCCN(C(=O)c5cnc6c(c5)nc(-c5cc7cccnc7n5CC5CC5)n6CC(F)F)C4)cnc3n2CC(C)(F)F)nc2cc(C(=O)N3CCC[C@@H](N)C3)cnc21
InChIInChI=1S/C48H50F4N14O2/c1-48(51,52)26-66-37(44-59-35-15-30(19-55-42(35)61(44)2)46(67)62-12-4-7-32(53)23-62)18-29-14-34(21-57-41(29)66)58-33-8-5-13-63(24-33)47(68)31-16-36-43(56-20-31)65(25-39(49)50)45(60-36)38-17-28-6-3-11-54-40(28)64(38)22-27-9-10-27/h3,6,11,14-21,27,32-33,39,58H,4-5,7-10,12-13,22-26,53H2,1-2H3/t32-,33-/m1/s1
InChIKeyGCTHMCFOLWFNBZ-CZNDPXEESA-N
MW931.02 g/mol
LogP7.36
Rot. Bonds12

About [(3R)-3-aminopiperidin-1-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-(2,2-difluoroethyl)imidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2-difluoropropyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone

[(3R)-3-aminopiperidin-1-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-(2,2-difluoroethyl)imidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2-difluoropropyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone (PubChem CID 155131890) has the molecular formula C48H50F4N14O2 and a molecular weight of 931.02 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-(2,2-difluoroethyl)imidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2-difluoropropyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopiperidin-1-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-(2,2-difluoroethyl)imidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2-difluoropropyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone
PubChem CID155131890
Molecular FormulaC48H50F4N14O2
Molecular Weight931.02 g/mol
Exact Mass930.42
IUPAC Name[(3R)-3-aminopiperidin-1-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-(2,2-difluoroethyl)imidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2-difluoropropyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone
SMILESCn1c(-c2cc3cc(N[C@@H]4CCCN(C(=O)c5cnc6c(c5)nc(-c5cc7cccnc7n5CC5CC5)n6CC(F)F)C4)cnc3n2CC(C)(F)F)nc2cc(C(=O)N3CCC[C@@H](N)C3)cnc21
InChIInChI=1S/C48H50F4N14O2/c1-48(51,52)26-66-37(44-59-35-15-30(19-55-42(35)61(44)2)46(67)62-12-4-7-32(53)23-62)18-29-14-34(21-57-41(29)66)58-33-8-5-13-63(24-33)47(68)31-16-36-43(56-20-31)65(25-39(49)50)45(60-36)38-17-28-6-3-11-54-40(28)64(38)22-27-9-10-27/h3,6,11,14-21,27,32-33,39,58H,4-5,7-10,12-13,22-26,53H2,1-2H3/t32-,33-/m1/s1
InChIKeyGCTHMCFOLWFNBZ-CZNDPXEESA-N
XLogP7.36
TPSA175.73 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.02
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze [(3R)-3-aminopiperidin-1-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-(2,2-difluoroethyl)imidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2-difluoropropyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-(2,2-difluoroethyl)imidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2-difluoropropyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone?
The IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-(2,2-difluoroethyl)imidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2-difluoropropyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone (CID 155131890) is [(3R)-3-aminopiperidin-1-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-(2,2-difluoroethyl)imidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2-difluoropropyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopiperidin-1-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-(2,2-difluoroethyl)imidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2-difluoropropyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone?
The canonical SMILES for [(3R)-3-aminopiperidin-1-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-(2,2-difluoroethyl)imidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2-difluoropropyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone is Cn1c(-c2cc3cc(N[C@@H]4CCCN(C(=O)c5cnc6c(c5)nc(-c5cc7cccnc7n5CC5CC5)n6CC(F)F)C4)cnc3n2CC(C)(F)F)nc2cc(C(=O)N3CCC[C@@H](N)C3)cnc21.
What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-(2,2-difluoroethyl)imidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2-difluoropropyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone?
The InChIKey is GCTHMCFOLWFNBZ-CZNDPXEESA-N. The full InChI is InChI=1S/C48H50F4N14O2/c1-48(51,52)26-66-37(44-59-35-15-30(19-55-42(35)61(44)2)46(67)62-12-4-7-32(53)23-62)18-29-14-34(21-57-41(29)66)58-33-8-5-13-63(24-33)47(68)31-16-36-43(56-20-31)65(25-39(49)50)45(60-36)38-17-28-6-3-11-54-40(28)64(38)22-27-9-10-27/h3,6,11,14-21,27,32-33,39,58H,4-5,7-10,12-13,22-26,53H2,1-2H3/t32-,33-/m1/s1.
What are the key properties of [(3R)-3-aminopiperidin-1-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-(2,2-difluoroethyl)imidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2-difluoropropyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone?
[(3R)-3-aminopiperidin-1-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-(2,2-difluoroethyl)imidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2-difluoropropyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone has a molecular weight of 931.02 g/mol, XLogP of 7.36, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopiperidin-1-yl]-[2-[5-[[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-(2,2-difluoroethyl)imidazo[4,5-b]pyridine-6-carbonyl]piperidin-3-yl]amino]-1-(2,2-difluoropropyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone is sourced from PubChem (CID 155131890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).