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

C30H27ClFN3O3 — CID 139578517

IUPAC2-[2-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
SMILESO=C(O)CC1CC2(C1)CC(NC(=O)c1cc(Cl)cc3cnn(Cc4ccc(-c5ccccc5)c(F)c4)c13)C2
InChIInChI=1S/C30H27ClFN3O3/c31-22-10-21-16-33-35(17-18-6-7-24(26(32)8-18)20-4-2-1-3-5-20)28(21)25(11-22)29(38)34-23-14-30(15-23)12-19(13-30)9-27(36)37/h1-8,10-11,16,19,23H,9,12-15,17H2,(H,34,38)(H,36,37)
InChIKeyPTMNACKPXMUFLJ-UHFFFAOYSA-N
MW532.02 g/mol
LogP6.31
Rot. Bonds7

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

2-[2-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid (PubChem CID 139578517) has the molecular formula C30H27ClFN3O3 and a molecular weight of 532.02 g/mol. Its IUPAC name is 2-[2-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
PubChem CID139578517
Molecular FormulaC30H27ClFN3O3
Molecular Weight532.02 g/mol
Exact Mass531.17
IUPAC Name2-[2-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
SMILESO=C(O)CC1CC2(C1)CC(NC(=O)c1cc(Cl)cc3cnn(Cc4ccc(-c5ccccc5)c(F)c4)c13)C2
InChIInChI=1S/C30H27ClFN3O3/c31-22-10-21-16-33-35(17-18-6-7-24(26(32)8-18)20-4-2-1-3-5-20)28(21)25(11-22)29(38)34-23-14-30(15-23)12-19(13-30)9-27(36)37/h1-8,10-11,16,19,23H,9,12-15,17H2,(H,34,38)(H,36,37)
InChIKeyPTMNACKPXMUFLJ-UHFFFAOYSA-N
XLogP6.31
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.02
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid?
The IUPAC name of 2-[2-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid (CID 139578517) is 2-[2-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid.
What is the SMILES notation for 2-[2-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid?
The canonical SMILES for 2-[2-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid is O=C(O)CC1CC2(C1)CC(NC(=O)c1cc(Cl)cc3cnn(Cc4ccc(-c5ccccc5)c(F)c4)c13)C2.
What is the InChIKey of 2-[2-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid?
The InChIKey is PTMNACKPXMUFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN3O3/c31-22-10-21-16-33-35(17-18-6-7-24(26(32)8-18)20-4-2-1-3-5-20)28(21)25(11-22)29(38)34-23-14-30(15-23)12-19(13-30)9-27(36)37/h1-8,10-11,16,19,23H,9,12-15,17H2,(H,34,38)(H,36,37).
What are the key properties of 2-[2-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid?
2-[2-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid has a molecular weight of 532.02 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid is sourced from PubChem (CID 139578517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).