6-[[4-chloro-1-[[4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]methyl]indazole-7-carbonyl]amino]-2-fluorospiro[3.3]heptane-2-carboxylic acid

C30H27ClFN5O4 — CID 139578555

IUPAC6-[[4-chloro-1-[[4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]methyl]indazole-7-carbonyl]amino]-2-fluorospiro[3.3]heptane-2-carboxylic acid
SMILESCNC(=O)c1cc(-c2ccc(Cn3ncc4c(Cl)ccc(C(=O)NC5CC6(C5)CC(F)(C(=O)O)C6)c43)cc2)ccn1
InChIInChI=1S/C30H27ClFN5O4/c1-33-27(39)24-10-19(8-9-34-24)18-4-2-17(3-5-18)14-37-25-21(6-7-23(31)22(25)13-35-37)26(38)36-20-11-29(12-20)15-30(32,16-29)28(40)41/h2-10,13,20H,11-12,14-16H2,1H3,(H,33,39)(H,36,38)(H,40,41)
InChIKeyHMMVROHFBGOMHY-UHFFFAOYSA-N
MW576.03 g/mol
LogP4.62
Rot. Bonds7

About 6-[[4-chloro-1-[[4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]methyl]indazole-7-carbonyl]amino]-2-fluorospiro[3.3]heptane-2-carboxylic acid

6-[[4-chloro-1-[[4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]methyl]indazole-7-carbonyl]amino]-2-fluorospiro[3.3]heptane-2-carboxylic acid (PubChem CID 139578555) has the molecular formula C30H27ClFN5O4 and a molecular weight of 576.03 g/mol. Its IUPAC name is 6-[[4-chloro-1-[[4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]methyl]indazole-7-carbonyl]amino]-2-fluorospiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-chloro-1-[[4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]methyl]indazole-7-carbonyl]amino]-2-fluorospiro[3.3]heptane-2-carboxylic acid
PubChem CID139578555
Molecular FormulaC30H27ClFN5O4
Molecular Weight576.03 g/mol
Exact Mass575.17
IUPAC Name6-[[4-chloro-1-[[4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]methyl]indazole-7-carbonyl]amino]-2-fluorospiro[3.3]heptane-2-carboxylic acid
SMILESCNC(=O)c1cc(-c2ccc(Cn3ncc4c(Cl)ccc(C(=O)NC5CC6(C5)CC(F)(C(=O)O)C6)c43)cc2)ccn1
InChIInChI=1S/C30H27ClFN5O4/c1-33-27(39)24-10-19(8-9-34-24)18-4-2-17(3-5-18)14-37-25-21(6-7-23(31)22(25)13-35-37)26(38)36-20-11-29(12-20)15-30(32,16-29)28(40)41/h2-10,13,20H,11-12,14-16H2,1H3,(H,33,39)(H,36,38)(H,40,41)
InChIKeyHMMVROHFBGOMHY-UHFFFAOYSA-N
XLogP4.62
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.03
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-chloro-1-[[4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]methyl]indazole-7-carbonyl]amino]-2-fluorospiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[[4-chloro-1-[[4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]methyl]indazole-7-carbonyl]amino]-2-fluorospiro[3.3]heptane-2-carboxylic acid (CID 139578555) is 6-[[4-chloro-1-[[4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]methyl]indazole-7-carbonyl]amino]-2-fluorospiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[[4-chloro-1-[[4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]methyl]indazole-7-carbonyl]amino]-2-fluorospiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[[4-chloro-1-[[4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]methyl]indazole-7-carbonyl]amino]-2-fluorospiro[3.3]heptane-2-carboxylic acid is CNC(=O)c1cc(-c2ccc(Cn3ncc4c(Cl)ccc(C(=O)NC5CC6(C5)CC(F)(C(=O)O)C6)c43)cc2)ccn1.
What is the InChIKey of 6-[[4-chloro-1-[[4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]methyl]indazole-7-carbonyl]amino]-2-fluorospiro[3.3]heptane-2-carboxylic acid?
The InChIKey is HMMVROHFBGOMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN5O4/c1-33-27(39)24-10-19(8-9-34-24)18-4-2-17(3-5-18)14-37-25-21(6-7-23(31)22(25)13-35-37)26(38)36-20-11-29(12-20)15-30(32,16-29)28(40)41/h2-10,13,20H,11-12,14-16H2,1H3,(H,33,39)(H,36,38)(H,40,41).
What are the key properties of 6-[[4-chloro-1-[[4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]methyl]indazole-7-carbonyl]amino]-2-fluorospiro[3.3]heptane-2-carboxylic acid?
6-[[4-chloro-1-[[4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]methyl]indazole-7-carbonyl]amino]-2-fluorospiro[3.3]heptane-2-carboxylic acid has a molecular weight of 576.03 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-chloro-1-[[4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]methyl]indazole-7-carbonyl]amino]-2-fluorospiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 139578555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).