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

C49H50ClF3N14O3 — CID 155131907

IUPAC[(3R)-3-aminopiperidin-1-yl]-[2-[4-chloro-1-(cyclopropylmethyl)-5-[[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]amino]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)N3C[C@H](F)C[C@@H](Nc4cnc5c(cc(-c6nc7cc(C(=O)N8CCC[C@@H](N)C8)cnc7n6C)n5CC5CC5)c4Cl)C3)cnc21
InChIInChI=1S/C49H50ClF3N14O3/c1-62-43-35(59-45(62)37-14-27-9-10-39(70-49(52)53)61-41(27)66(37)20-25-5-6-25)13-29(18-56-43)48(69)65-22-30(51)15-32(24-65)58-36-19-57-42-33(40(36)50)16-38(67(42)21-26-7-8-26)46-60-34-12-28(17-55-44(34)63(46)2)47(68)64-11-3-4-31(54)23-64/h9-10,12-14,16-19,25-26,30-32,49,58H,3-8,11,15,20-24,54H2,1-2H3/t30-,31-,32-/m1/s1
InChIKeyCKHHJDLDVHENFT-XWHIBYANSA-N
MW975.48 g/mol
LogP7.59
Rot. Bonds12

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

[(3R)-3-aminopiperidin-1-yl]-[2-[4-chloro-1-(cyclopropylmethyl)-5-[[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone (PubChem CID 155131907) has the molecular formula C49H50ClF3N14O3 and a molecular weight of 975.48 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[2-[4-chloro-1-(cyclopropylmethyl)-5-[[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]amino]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-[4-chloro-1-(cyclopropylmethyl)-5-[[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone
PubChem CID155131907
Molecular FormulaC49H50ClF3N14O3
Molecular Weight975.48 g/mol
Exact Mass974.38
IUPAC Name[(3R)-3-aminopiperidin-1-yl]-[2-[4-chloro-1-(cyclopropylmethyl)-5-[[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]amino]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)N3C[C@H](F)C[C@@H](Nc4cnc5c(cc(-c6nc7cc(C(=O)N8CCC[C@@H](N)C8)cnc7n6C)n5CC5CC5)c4Cl)C3)cnc21
InChIInChI=1S/C49H50ClF3N14O3/c1-62-43-35(59-45(62)37-14-27-9-10-39(70-49(52)53)61-41(27)66(37)20-25-5-6-25)13-29(18-56-43)48(69)65-22-30(51)15-32(24-65)58-36-19-57-42-33(40(36)50)16-38(67(42)21-26-7-8-26)46-60-34-12-28(17-55-44(34)63(46)2)47(68)64-11-3-4-31(54)23-64/h9-10,12-14,16-19,25-26,30-32,49,58H,3-8,11,15,20-24,54H2,1-2H3/t30-,31-,32-/m1/s1
InChIKeyCKHHJDLDVHENFT-XWHIBYANSA-N
XLogP7.59
TPSA184.96 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.48
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze [(3R)-3-aminopiperidin-1-yl]-[2-[4-chloro-1-(cyclopropylmethyl)-5-[[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]amino]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-[4-chloro-1-(cyclopropylmethyl)-5-[[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]amino]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-[4-chloro-1-(cyclopropylmethyl)-5-[[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone (CID 155131907) is [(3R)-3-aminopiperidin-1-yl]-[2-[4-chloro-1-(cyclopropylmethyl)-5-[[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]amino]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-[4-chloro-1-(cyclopropylmethyl)-5-[[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]amino]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-[4-chloro-1-(cyclopropylmethyl)-5-[[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]amino]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)N3C[C@H](F)C[C@@H](Nc4cnc5c(cc(-c6nc7cc(C(=O)N8CCC[C@@H](N)C8)cnc7n6C)n5CC5CC5)c4Cl)C3)cnc21.
What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[2-[4-chloro-1-(cyclopropylmethyl)-5-[[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone?
The InChIKey is CKHHJDLDVHENFT-XWHIBYANSA-N. The full InChI is InChI=1S/C49H50ClF3N14O3/c1-62-43-35(59-45(62)37-14-27-9-10-39(70-49(52)53)61-41(27)66(37)20-25-5-6-25)13-29(18-56-43)48(69)65-22-30(51)15-32(24-65)58-36-19-57-42-33(40(36)50)16-38(67(42)21-26-7-8-26)46-60-34-12-28(17-55-44(34)63(46)2)47(68)64-11-3-4-31(54)23-64/h9-10,12-14,16-19,25-26,30-32,49,58H,3-8,11,15,20-24,54H2,1-2H3/t30-,31-,32-/m1/s1.
What are the key properties of [(3R)-3-aminopiperidin-1-yl]-[2-[4-chloro-1-(cyclopropylmethyl)-5-[[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone?
[(3R)-3-aminopiperidin-1-yl]-[2-[4-chloro-1-(cyclopropylmethyl)-5-[[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone has a molecular weight of 975.48 g/mol, XLogP of 7.59, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopiperidin-1-yl]-[2-[4-chloro-1-(cyclopropylmethyl)-5-[[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]amino]pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone is sourced from PubChem (CID 155131907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).