2-[2-[[5-chloro-1-[[5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid

C30H28ClFN4O4 — CID 175827935

IUPAC2-[2-[[5-chloro-1-[[5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
SMILESCOc1ccc(-c2ccc(Cn3ncc4cc(Cl)cc(C(=O)NC5CC6(CC(CC(=O)O)C6)C5)c43)nc2)cc1F
InChIInChI=1S/C30H28ClFN4O4/c1-40-26-5-3-18(8-25(26)32)19-2-4-22(33-14-19)16-36-28-20(15-34-36)7-21(31)9-24(28)29(39)35-23-12-30(13-23)10-17(11-30)6-27(37)38/h2-5,7-9,14-15,17,23H,6,10-13,16H2,1H3,(H,35,39)(H,37,38)
InChIKeyZGZQVQAHIMRDPN-UHFFFAOYSA-N
MW563.03 g/mol
LogP5.71
Rot. Bonds8

About 2-[2-[[5-chloro-1-[[5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid

2-[2-[[5-chloro-1-[[5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid (PubChem CID 175827935) has the molecular formula C30H28ClFN4O4 and a molecular weight of 563.03 g/mol. Its IUPAC name is 2-[2-[[5-chloro-1-[[5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-chloro-1-[[5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
PubChem CID175827935
Molecular FormulaC30H28ClFN4O4
Molecular Weight563.03 g/mol
Exact Mass562.18
IUPAC Name2-[2-[[5-chloro-1-[[5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
SMILESCOc1ccc(-c2ccc(Cn3ncc4cc(Cl)cc(C(=O)NC5CC6(CC(CC(=O)O)C6)C5)c43)nc2)cc1F
InChIInChI=1S/C30H28ClFN4O4/c1-40-26-5-3-18(8-25(26)32)19-2-4-22(33-14-19)16-36-28-20(15-34-36)7-21(31)9-24(28)29(39)35-23-12-30(13-23)10-17(11-30)6-27(37)38/h2-5,7-9,14-15,17,23H,6,10-13,16H2,1H3,(H,35,39)(H,37,38)
InChIKeyZGZQVQAHIMRDPN-UHFFFAOYSA-N
XLogP5.71
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.03
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide
CID 167254462
2-[2-[[5-chloro-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
CID 175810036
2-[4-[[5-chloro-1-[[6-(3-fluoro-5-methoxyphenyl)pyridazin-3-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid
CID 167254463
2-[4-[[5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid
CID 167254440
2-[4-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid
CID 146187989
2-[[4-fluoro-1-[[4-(3-fluoro-4-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578679
methyl 5-chloro-1-[(5-cyclopropyl-2-pyridinyl)methyl]indazole-7-carboxylate
CID 166161801
methyl 5-chloro-1-[[2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-yl]methyl]indazole-7-carboxylate
CID 166161814
2-[6-[2-[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid
CID 147235425
2-[2-[[4-chloro-1-[[4-(4-cyanophenyl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
CID 139578515
1-[(4-bromophenyl)methyl]-5-chloro-N-cyclohexylindazole-7-carboxamide
CID 170309451
methyl 4-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-chloroindazole-7-carbonyl]amino]cyclohexane-1-carboxylate
CID 146206006

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-chloro-1-[[5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid?
The IUPAC name of 2-[2-[[5-chloro-1-[[5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid (CID 175827935) is 2-[2-[[5-chloro-1-[[5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid.
What is the SMILES notation for 2-[2-[[5-chloro-1-[[5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid?
The canonical SMILES for 2-[2-[[5-chloro-1-[[5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid is COc1ccc(-c2ccc(Cn3ncc4cc(Cl)cc(C(=O)NC5CC6(CC(CC(=O)O)C6)C5)c43)nc2)cc1F.
What is the InChIKey of 2-[2-[[5-chloro-1-[[5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid?
The InChIKey is ZGZQVQAHIMRDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN4O4/c1-40-26-5-3-18(8-25(26)32)19-2-4-22(33-14-19)16-36-28-20(15-34-36)7-21(31)9-24(28)29(39)35-23-12-30(13-23)10-17(11-30)6-27(37)38/h2-5,7-9,14-15,17,23H,6,10-13,16H2,1H3,(H,35,39)(H,37,38).
What are the key properties of 2-[2-[[5-chloro-1-[[5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid?
2-[2-[[5-chloro-1-[[5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid has a molecular weight of 563.03 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-chloro-1-[[5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid is sourced from PubChem (CID 175827935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).