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

C26H29F2N7O2 — CID 145330097

IUPAC[(5R)-3-amino-5-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone
SMILESC[C@@H]1CC(N)CN(C(=O)c2cnc3c(c2)nc(-c2cc4ccc(OC(F)F)nc4n2CC2CC2)n3C)C1
InChIInChI=1S/C26H29F2N7O2/c1-14-7-18(29)13-34(11-14)25(36)17-8-19-23(30-10-17)33(2)24(31-19)20-9-16-5-6-21(37-26(27)28)32-22(16)35(20)12-15-3-4-15/h5-6,8-10,14-15,18,26H,3-4,7,11-13,29H2,1-2H3/t14-,18?/m1/s1
InChIKeyOPKAFWQFVJFCSF-IKJXHCRLSA-N
MW509.56 g/mol
LogP3.81
Rot. Bonds6

About [(5R)-3-amino-5-methylpiperidin-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-methylpiperidin-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 145330097) has the molecular formula C26H29F2N7O2 and a molecular weight of 509.56 g/mol. Its IUPAC name is [(5R)-3-amino-5-methylpiperidin-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-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone
PubChem CID145330097
Molecular FormulaC26H29F2N7O2
Molecular Weight509.56 g/mol
Exact Mass509.24
IUPAC Name[(5R)-3-amino-5-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone
SMILESC[C@@H]1CC(N)CN(C(=O)c2cnc3c(c2)nc(-c2cc4ccc(OC(F)F)nc4n2CC2CC2)n3C)C1
InChIInChI=1S/C26H29F2N7O2/c1-14-7-18(29)13-34(11-14)25(36)17-8-19-23(30-10-17)33(2)24(31-19)20-9-16-5-6-21(37-26(27)28)32-22(16)35(20)12-15-3-4-15/h5-6,8-10,14-15,18,26H,3-4,7,11-13,29H2,1-2H3/t14-,18?/m1/s1
InChIKeyOPKAFWQFVJFCSF-IKJXHCRLSA-N
XLogP3.81
TPSA104.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(5R)-3-amino-5-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)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 [(5R)-3-amino-5-methylpiperidin-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-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone (CID 145330097) is [(5R)-3-amino-5-methylpiperidin-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-methylpiperidin-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-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone is C[C@@H]1CC(N)CN(C(=O)c2cnc3c(c2)nc(-c2cc4ccc(OC(F)F)nc4n2CC2CC2)n3C)C1.
What is the InChIKey of [(5R)-3-amino-5-methylpiperidin-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 OPKAFWQFVJFCSF-IKJXHCRLSA-N. The full InChI is InChI=1S/C26H29F2N7O2/c1-14-7-18(29)13-34(11-14)25(36)17-8-19-23(30-10-17)33(2)24(31-19)20-9-16-5-6-21(37-26(27)28)32-22(16)35(20)12-15-3-4-15/h5-6,8-10,14-15,18,26H,3-4,7,11-13,29H2,1-2H3/t14-,18?/m1/s1.
What are the key properties of [(5R)-3-amino-5-methylpiperidin-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-methylpiperidin-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 509.56 g/mol, XLogP of 3.81, 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-methylpiperidin-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 145330097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).