2-[[4-chloro-1-[[3-fluoro-4-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C29H30ClFN4O3 — CID 146188121

IUPAC2-[[4-chloro-1-[[3-fluoro-4-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCC12CC1CN(c1ccc(Cn3ncc4c(Cl)ccc(C(=O)NC5CC6(C5)CC(C(=O)O)C6)c43)cc1F)C2
InChIInChI=1S/C29H30ClFN4O3/c1-28-9-18(28)14-34(15-28)24-5-2-16(6-23(24)31)13-35-25-20(3-4-22(30)21(25)12-32-35)26(36)33-19-10-29(11-19)7-17(8-29)27(37)38/h2-6,12,17-19H,7-11,13-15H2,1H3,(H,33,36)(H,37,38)
InChIKeyOEMPMGFSFASQKC-UHFFFAOYSA-N
MW537.04 g/mol
LogP5.10
Rot. Bonds6

About 2-[[4-chloro-1-[[3-fluoro-4-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[4-chloro-1-[[3-fluoro-4-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 146188121) has the molecular formula C29H30ClFN4O3 and a molecular weight of 537.04 g/mol. Its IUPAC name is 2-[[4-chloro-1-[[3-fluoro-4-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[4-chloro-1-[[3-fluoro-4-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID146188121
Molecular FormulaC29H30ClFN4O3
Molecular Weight537.04 g/mol
Exact Mass536.20
IUPAC Name2-[[4-chloro-1-[[3-fluoro-4-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCC12CC1CN(c1ccc(Cn3ncc4c(Cl)ccc(C(=O)NC5CC6(C5)CC(C(=O)O)C6)c43)cc1F)C2
InChIInChI=1S/C29H30ClFN4O3/c1-28-9-18(28)14-34(15-28)24-5-2-16(6-23(24)31)13-35-25-20(3-4-22(30)21(25)12-32-35)26(36)33-19-10-29(11-19)7-17(8-29)27(37)38/h2-6,12,17-19H,7-11,13-15H2,1H3,(H,33,36)(H,37,38)
InChIKeyOEMPMGFSFASQKC-UHFFFAOYSA-N
XLogP5.10
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.04
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-chloro-1-[[3-fluoro-4-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-1-[[3-fluoro-4-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[4-chloro-1-[[3-fluoro-4-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 146188121) is 2-[[4-chloro-1-[[3-fluoro-4-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[4-chloro-1-[[3-fluoro-4-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[4-chloro-1-[[3-fluoro-4-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is CC12CC1CN(c1ccc(Cn3ncc4c(Cl)ccc(C(=O)NC5CC6(C5)CC(C(=O)O)C6)c43)cc1F)C2.
What is the InChIKey of 2-[[4-chloro-1-[[3-fluoro-4-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is OEMPMGFSFASQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4O3/c1-28-9-18(28)14-34(15-28)24-5-2-16(6-23(24)31)13-35-25-20(3-4-22(30)21(25)12-32-35)26(36)33-19-10-29(11-19)7-17(8-29)27(37)38/h2-6,12,17-19H,7-11,13-15H2,1H3,(H,33,36)(H,37,38).
What are the key properties of 2-[[4-chloro-1-[[3-fluoro-4-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[4-chloro-1-[[3-fluoro-4-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 537.04 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-1-[[3-fluoro-4-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 146188121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).