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

C31H31ClN4O4 — CID 155600097

IUPAC2-[[4-chloro-1-[(1R)-1-[4-(6-ethoxy-2-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCCOc1cccc(-c2ccc([C@@H](C)n3ncc4c(Cl)ccc(C(=O)NC5CC6(C5)CC(C(=O)O)C6)c43)cc2)n1
InChIInChI=1S/C31H31ClN4O4/c1-3-40-27-6-4-5-26(35-27)20-9-7-19(8-10-20)18(2)36-28-23(11-12-25(32)24(28)17-33-36)29(37)34-22-15-31(16-22)13-21(14-31)30(38)39/h4-12,17-18,21-22H,3,13-16H2,1-2H3,(H,34,37)(H,38,39)/t18-,21?,22?,31?/m1/s1
InChIKeyQKNIXFBJMYNPTN-KSQJXJEKSA-N
MW559.07 g/mol
LogP6.13
Rot. Bonds8

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

2-[[4-chloro-1-[(1R)-1-[4-(6-ethoxy-2-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 155600097) has the molecular formula C31H31ClN4O4 and a molecular weight of 559.07 g/mol. Its IUPAC name is 2-[[4-chloro-1-[(1R)-1-[4-(6-ethoxy-2-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[4-chloro-1-[(1R)-1-[4-(6-ethoxy-2-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID155600097
Molecular FormulaC31H31ClN4O4
Molecular Weight559.07 g/mol
Exact Mass558.20
IUPAC Name2-[[4-chloro-1-[(1R)-1-[4-(6-ethoxy-2-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCCOc1cccc(-c2ccc([C@@H](C)n3ncc4c(Cl)ccc(C(=O)NC5CC6(C5)CC(C(=O)O)C6)c43)cc2)n1
InChIInChI=1S/C31H31ClN4O4/c1-3-40-27-6-4-5-26(35-27)20-9-7-19(8-10-20)18(2)36-28-23(11-12-25(32)24(28)17-33-36)29(37)34-22-15-31(16-22)13-21(14-31)30(38)39/h4-12,17-18,21-22H,3,13-16H2,1-2H3,(H,34,37)(H,38,39)/t18-,21?,22?,31?/m1/s1
InChIKeyQKNIXFBJMYNPTN-KSQJXJEKSA-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-[(1R)-1-[4-(6-ethoxy-2-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[4-chloro-1-[(1R)-1-[4-(6-ethoxy-2-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 155600097) is 2-[[4-chloro-1-[(1R)-1-[4-(6-ethoxy-2-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[4-chloro-1-[(1R)-1-[4-(6-ethoxy-2-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[4-chloro-1-[(1R)-1-[4-(6-ethoxy-2-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is CCOc1cccc(-c2ccc([C@@H](C)n3ncc4c(Cl)ccc(C(=O)NC5CC6(C5)CC(C(=O)O)C6)c43)cc2)n1.
What is the InChIKey of 2-[[4-chloro-1-[(1R)-1-[4-(6-ethoxy-2-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is QKNIXFBJMYNPTN-KSQJXJEKSA-N. The full InChI is InChI=1S/C31H31ClN4O4/c1-3-40-27-6-4-5-26(35-27)20-9-7-19(8-10-20)18(2)36-28-23(11-12-25(32)24(28)17-33-36)29(37)34-22-15-31(16-22)13-21(14-31)30(38)39/h4-12,17-18,21-22H,3,13-16H2,1-2H3,(H,34,37)(H,38,39)/t18-,21?,22?,31?/m1/s1.
What are the key properties of 2-[[4-chloro-1-[(1R)-1-[4-(6-ethoxy-2-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[4-chloro-1-[(1R)-1-[4-(6-ethoxy-2-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-[(1R)-1-[4-(6-ethoxy-2-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 155600097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).