2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid

C27H23FN4O3 — CID 155105199

IUPAC2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid
SMILESO=C(O)CC12CC(NC(=O)c3ccc(F)c4cnn(Cc5ccc(-c6ccncc6)cc5)c34)(C1)C2
InChIInChI=1S/C27H23FN4O3/c28-22-6-5-20(25(35)31-27-14-26(15-27,16-27)11-23(33)34)24-21(22)12-30-32(24)13-17-1-3-18(4-2-17)19-7-9-29-10-8-19/h1-10,12H,11,13-16H2,(H,31,35)(H,33,34)
InChIKeyNNADLEYOWKEZGY-UHFFFAOYSA-N
MW470.50 g/mol
LogP4.41
Rot. Bonds7

About 2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid

2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid (PubChem CID 155105199) has the molecular formula C27H23FN4O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is 2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid
PubChem CID155105199
Molecular FormulaC27H23FN4O3
Molecular Weight470.50 g/mol
Exact Mass470.18
IUPAC Name2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid
SMILESO=C(O)CC12CC(NC(=O)c3ccc(F)c4cnn(Cc5ccc(-c6ccncc6)cc5)c34)(C1)C2
InChIInChI=1S/C27H23FN4O3/c28-22-6-5-20(25(35)31-27-14-26(15-27,16-27)11-23(33)34)24-21(22)12-30-32(24)13-17-1-3-18(4-2-17)19-7-9-29-10-8-19/h1-10,12H,11,13-16H2,(H,31,35)(H,33,34)
InChIKeyNNADLEYOWKEZGY-UHFFFAOYSA-N
XLogP4.41
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid?
The IUPAC name of 2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid (CID 155105199) is 2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid.
What is the SMILES notation for 2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid?
The canonical SMILES for 2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid is O=C(O)CC12CC(NC(=O)c3ccc(F)c4cnn(Cc5ccc(-c6ccncc6)cc5)c34)(C1)C2.
What is the InChIKey of 2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid?
The InChIKey is NNADLEYOWKEZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O3/c28-22-6-5-20(25(35)31-27-14-26(15-27,16-27)11-23(33)34)24-21(22)12-30-32(24)13-17-1-3-18(4-2-17)19-7-9-29-10-8-19/h1-10,12H,11,13-16H2,(H,31,35)(H,33,34).
What are the key properties of 2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid?
2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid has a molecular weight of 470.50 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indazole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid is sourced from PubChem (CID 155105199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).