2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propanoic acid

C23H21FN8O3 — CID 140945190

IUPAC2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propanoic acid
SMILESCc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C(=O)O)n2)cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C23H21FN8O3/c1-12-8-16(24)15(9-19(12)31-10-18(25-11-31)14-6-7-14)22(33)27-20-5-3-4-17(26-20)21-28-29-30-32(21)13(2)23(34)35/h3-5,8-11,13-14H,6-7H2,1-2H3,(H,34,35)(H,26,27,33)
InChIKeyPTTYQGAZCXPACP-UHFFFAOYSA-N
MW476.47 g/mol
LogP3.14
Rot. Bonds7

About 2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propanoic acid

2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propanoic acid (PubChem CID 140945190) has the molecular formula C23H21FN8O3 and a molecular weight of 476.47 g/mol. Its IUPAC name is 2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propanoic acid
PubChem CID140945190
Molecular FormulaC23H21FN8O3
Molecular Weight476.47 g/mol
Exact Mass476.17
IUPAC Name2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propanoic acid
SMILESCc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C(=O)O)n2)cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C23H21FN8O3/c1-12-8-16(24)15(9-19(12)31-10-18(25-11-31)14-6-7-14)22(33)27-20-5-3-4-17(26-20)21-28-29-30-32(21)13(2)23(34)35/h3-5,8-11,13-14H,6-7H2,1-2H3,(H,34,35)(H,26,27,33)
InChIKeyPTTYQGAZCXPACP-UHFFFAOYSA-N
XLogP3.14
TPSA140.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propanoic acid (CID 140945190) is 2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propanoic acid is Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C(=O)O)n2)cc1-n1cnc(C2CC2)c1.
What is the InChIKey of 2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propanoic acid?
The InChIKey is PTTYQGAZCXPACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8O3/c1-12-8-16(24)15(9-19(12)31-10-18(25-11-31)14-6-7-14)22(33)27-20-5-3-4-17(26-20)21-28-29-30-32(21)13(2)23(34)35/h3-5,8-11,13-14H,6-7H2,1-2H3,(H,34,35)(H,26,27,33).
What are the key properties of 2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propanoic acid?
2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propanoic acid has a molecular weight of 476.47 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-2-pyridinyl]tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 140945190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).