2-[[4-chloro-1-[(1S)-1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C31H31ClN4O4 — CID 155600096

IUPAC2-[[4-chloro-1-[(1S)-1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCCOc1cc(-c2ccc([C@H](C)n3ncc4c(Cl)ccc(C(=O)NC5CC6(C5)CC(C(=O)O)C6)c43)cc2)ccn1
InChIInChI=1S/C31H31ClN4O4/c1-3-40-27-12-21(10-11-33-27)20-6-4-19(5-7-20)18(2)36-28-24(8-9-26(32)25(28)17-34-36)29(37)35-23-15-31(16-23)13-22(14-31)30(38)39/h4-12,17-18,22-23H,3,13-16H2,1-2H3,(H,35,37)(H,38,39)/t18-,22?,23?,31?/m0/s1
InChIKeyYXUIURYCOQVRHV-HZMGEGBJSA-N
MW559.07 g/mol
LogP6.13
Rot. Bonds8

About 2-[[4-chloro-1-[(1S)-1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[4-chloro-1-[(1S)-1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 155600096) has the molecular formula C31H31ClN4O4 and a molecular weight of 559.07 g/mol. Its IUPAC name is 2-[[4-chloro-1-[(1S)-1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[4-chloro-1-[(1S)-1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID155600096
Molecular FormulaC31H31ClN4O4
Molecular Weight559.07 g/mol
Exact Mass558.20
IUPAC Name2-[[4-chloro-1-[(1S)-1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCCOc1cc(-c2ccc([C@H](C)n3ncc4c(Cl)ccc(C(=O)NC5CC6(C5)CC(C(=O)O)C6)c43)cc2)ccn1
InChIInChI=1S/C31H31ClN4O4/c1-3-40-27-12-21(10-11-33-27)20-6-4-19(5-7-20)18(2)36-28-24(8-9-26(32)25(28)17-34-36)29(37)35-23-15-31(16-23)13-22(14-31)30(38)39/h4-12,17-18,22-23H,3,13-16H2,1-2H3,(H,35,37)(H,38,39)/t18-,22?,23?,31?/m0/s1
InChIKeyYXUIURYCOQVRHV-HZMGEGBJSA-N
XLogP6.13
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.07
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-1-[(1S)-1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[4-chloro-1-[(1S)-1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 155600096) is 2-[[4-chloro-1-[(1S)-1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[4-chloro-1-[(1S)-1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[4-chloro-1-[(1S)-1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is CCOc1cc(-c2ccc([C@H](C)n3ncc4c(Cl)ccc(C(=O)NC5CC6(C5)CC(C(=O)O)C6)c43)cc2)ccn1.
What is the InChIKey of 2-[[4-chloro-1-[(1S)-1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is YXUIURYCOQVRHV-HZMGEGBJSA-N. The full InChI is InChI=1S/C31H31ClN4O4/c1-3-40-27-12-21(10-11-33-27)20-6-4-19(5-7-20)18(2)36-28-24(8-9-26(32)25(28)17-34-36)29(37)35-23-15-31(16-23)13-22(14-31)30(38)39/h4-12,17-18,22-23H,3,13-16H2,1-2H3,(H,35,37)(H,38,39)/t18-,22?,23?,31?/m0/s1.
What are the key properties of 2-[[4-chloro-1-[(1S)-1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[4-chloro-1-[(1S)-1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 559.07 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-1-[(1S)-1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 155600096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).