(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(2-fluoroethoxymethyl)-2-pyridinyl]-5-methyl-1-azabicyclo[3.1.0]hexane-3-carboxamide

C31H31BrFN7O4 — CID 166684784

IUPAC(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(2-fluoroethoxymethyl)-2-pyridinyl]-5-methyl-1-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)C2[C@@H](C(=O)Nc3nc(Br)ccc3COCCF)C[C@]3(C)CN23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C31H31BrFN7O4/c1-17(41)27-22-10-19(21-12-34-18(2)35-13-21)4-6-24(22)40(38-27)14-25(42)28-23(11-31(3)16-39(28)31)30(43)37-29-20(15-44-9-8-33)5-7-26(32)36-29/h4-7,10,12-13,23,28H,8-9,11,14-16H2,1-3H3,(H,36,37,43)/t23-,28?,31+,39?/m0/s1
InChIKeyHDSYXZJHNAPMJK-STAPWRFESA-N
MW664.54 g/mol
LogP4.32
Rot. Bonds11

About (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(2-fluoroethoxymethyl)-2-pyridinyl]-5-methyl-1-azabicyclo[3.1.0]hexane-3-carboxamide

(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(2-fluoroethoxymethyl)-2-pyridinyl]-5-methyl-1-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166684784) has the molecular formula C31H31BrFN7O4 and a molecular weight of 664.54 g/mol. Its IUPAC name is (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(2-fluoroethoxymethyl)-2-pyridinyl]-5-methyl-1-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(2-fluoroethoxymethyl)-2-pyridinyl]-5-methyl-1-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID166684784
Molecular FormulaC31H31BrFN7O4
Molecular Weight664.54 g/mol
Exact Mass663.16
IUPAC Name(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(2-fluoroethoxymethyl)-2-pyridinyl]-5-methyl-1-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)C2[C@@H](C(=O)Nc3nc(Br)ccc3COCCF)C[C@]3(C)CN23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C31H31BrFN7O4/c1-17(41)27-22-10-19(21-12-34-18(2)35-13-21)4-6-24(22)40(38-27)14-25(42)28-23(11-31(3)16-39(28)31)30(43)37-29-20(15-44-9-8-33)5-7-26(32)36-29/h4-7,10,12-13,23,28H,8-9,11,14-16H2,1-3H3,(H,36,37,43)/t23-,28?,31+,39?/m0/s1
InChIKeyHDSYXZJHNAPMJK-STAPWRFESA-N
XLogP4.32
TPSA131.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.54
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(2-fluoroethoxymethyl)-2-pyridinyl]-5-methyl-1-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(2-fluoroethoxymethyl)-2-pyridinyl]-5-methyl-1-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166684784) is (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(2-fluoroethoxymethyl)-2-pyridinyl]-5-methyl-1-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(2-fluoroethoxymethyl)-2-pyridinyl]-5-methyl-1-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(2-fluoroethoxymethyl)-2-pyridinyl]-5-methyl-1-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)C2[C@@H](C(=O)Nc3nc(Br)ccc3COCCF)C[C@]3(C)CN23)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(2-fluoroethoxymethyl)-2-pyridinyl]-5-methyl-1-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is HDSYXZJHNAPMJK-STAPWRFESA-N. The full InChI is InChI=1S/C31H31BrFN7O4/c1-17(41)27-22-10-19(21-12-34-18(2)35-13-21)4-6-24(22)40(38-27)14-25(42)28-23(11-31(3)16-39(28)31)30(43)37-29-20(15-44-9-8-33)5-7-26(32)36-29/h4-7,10,12-13,23,28H,8-9,11,14-16H2,1-3H3,(H,36,37,43)/t23-,28?,31+,39?/m0/s1.
What are the key properties of (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(2-fluoroethoxymethyl)-2-pyridinyl]-5-methyl-1-azabicyclo[3.1.0]hexane-3-carboxamide?
(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(2-fluoroethoxymethyl)-2-pyridinyl]-5-methyl-1-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 664.54 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(2-fluoroethoxymethyl)-2-pyridinyl]-5-methyl-1-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166684784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).