(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C35H34BrF3N10O3 — CID 142420503

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(CNc4ccn(CC(F)(F)F)n4)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H34BrF3N10O3/c1-18-5-6-27(36)43-32(18)44-33(52)25-11-34(16-42-28-7-8-47(45-28)17-35(37,38)39)12-26(34)49(25)29(51)15-48-31-19(2)9-22(23-13-40-21(4)41-14-23)10-24(31)30(46-48)20(3)50/h5-10,13-14,25-26H,11-12,15-17H2,1-4H3,(H,42,45)(H,43,44,52)/t25-,26+,34-/m0/s1
InChIKeyUJLGIYQBBKZRFS-SCZOVYFASA-N
MW779.62 g/mol
LogP5.65
Rot. Bonds10

About (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 142420503) has the molecular formula C35H34BrF3N10O3 and a molecular weight of 779.62 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID142420503
Molecular FormulaC35H34BrF3N10O3
Molecular Weight779.62 g/mol
Exact Mass778.20
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(CNc4ccn(CC(F)(F)F)n4)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H34BrF3N10O3/c1-18-5-6-27(36)43-32(18)44-33(52)25-11-34(16-42-28-7-8-47(45-28)17-35(37,38)39)12-26(34)49(25)29(51)15-48-31-19(2)9-22(23-13-40-21(4)41-14-23)10-24(31)30(46-48)20(3)50/h5-10,13-14,25-26H,11-12,15-17H2,1-4H3,(H,42,45)(H,43,44,52)/t25-,26+,34-/m0/s1
InChIKeyUJLGIYQBBKZRFS-SCZOVYFASA-N
XLogP5.65
TPSA152.82 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.62
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 142420503) is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(CNc4ccn(CC(F)(F)F)n4)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is UJLGIYQBBKZRFS-SCZOVYFASA-N. The full InChI is InChI=1S/C35H34BrF3N10O3/c1-18-5-6-27(36)43-32(18)44-33(52)25-11-34(16-42-28-7-8-47(45-28)17-35(37,38)39)12-26(34)49(25)29(51)15-48-31-19(2)9-22(23-13-40-21(4)41-14-23)10-24(31)30(46-48)20(3)50/h5-10,13-14,25-26H,11-12,15-17H2,1-4H3,(H,42,45)(H,43,44,52)/t25-,26+,34-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 779.62 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 142420503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).