(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C30H30BrN9O3 — CID 170090122

IUPAC(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1cc2ncc(-c3cc4c(C(C)O)nn(CC(=O)N5C6C[C@]6(C)C[C@H]5C(=O)Nc5nc(Br)ccc5C)c4cn3)cn2n1
InChIInChI=1S/C30H30BrN9O3/c1-15-5-6-24(31)34-28(15)35-29(43)21-9-30(4)10-23(30)40(21)26(42)14-38-22-12-32-20(8-19(22)27(37-38)17(3)41)18-11-33-25-7-16(2)36-39(25)13-18/h5-8,11-13,17,21,23,41H,9-10,14H2,1-4H3,(H,34,35,43)/t17?,21-,23?,30-/m0/s1
InChIKeyMEPBCPKMUSVGOM-RLAQUQNBSA-N
MW644.53 g/mol
LogP3.99
Rot. Bonds6

About (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 170090122) has the molecular formula C30H30BrN9O3 and a molecular weight of 644.53 g/mol. Its IUPAC name is (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID170090122
Molecular FormulaC30H30BrN9O3
Molecular Weight644.53 g/mol
Exact Mass643.17
IUPAC Name(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1cc2ncc(-c3cc4c(C(C)O)nn(CC(=O)N5C6C[C@]6(C)C[C@H]5C(=O)Nc5nc(Br)ccc5C)c4cn3)cn2n1
InChIInChI=1S/C30H30BrN9O3/c1-15-5-6-24(31)34-28(15)35-29(43)21-9-30(4)10-23(30)40(21)26(42)14-38-22-12-32-20(8-19(22)27(37-38)17(3)41)18-11-33-25-7-16(2)36-39(25)13-18/h5-8,11-13,17,21,23,41H,9-10,14H2,1-4H3,(H,34,35,43)/t17?,21-,23?,30-/m0/s1
InChIKeyMEPBCPKMUSVGOM-RLAQUQNBSA-N
XLogP3.99
TPSA143.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.53
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 170090122) is (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is Cc1cc2ncc(-c3cc4c(C(C)O)nn(CC(=O)N5C6C[C@]6(C)C[C@H]5C(=O)Nc5nc(Br)ccc5C)c4cn3)cn2n1.
What is the InChIKey of (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is MEPBCPKMUSVGOM-RLAQUQNBSA-N. The full InChI is InChI=1S/C30H30BrN9O3/c1-15-5-6-24(31)34-28(15)35-29(43)21-9-30(4)10-23(30)40(21)26(42)14-38-22-12-32-20(8-19(22)27(37-38)17(3)41)18-11-33-25-7-16(2)36-39(25)13-18/h5-8,11-13,17,21,23,41H,9-10,14H2,1-4H3,(H,34,35,43)/t17?,21-,23?,30-/m0/s1.
What are the key properties of (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 644.53 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 170090122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).