N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide

C27H28FN7O3 — CID 3180457

IUPACN-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide
SMILESCc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3F)C(C(=O)NC3CCCC3)c3ccncc3)n2)o1
InChIInChI=1S/C27H28FN7O3/c1-18-10-11-23(38-18)26-31-33-35(32-26)17-24(36)34(16-20-6-2-5-9-22(20)28)25(19-12-14-29-15-13-19)27(37)30-21-7-3-4-8-21/h2,5-6,9-15,21,25H,3-4,7-8,16-17H2,1H3,(H,30,37)
InChIKeyQJSYOIJQBDVWFE-UHFFFAOYSA-N
MW517.57 g/mol
LogP3.60
Rot. Bonds9

About N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide

N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide (PubChem CID 3180457) has the molecular formula C27H28FN7O3 and a molecular weight of 517.57 g/mol. Its IUPAC name is N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide
PubChem CID3180457
Molecular FormulaC27H28FN7O3
Molecular Weight517.57 g/mol
Exact Mass517.22
IUPAC NameN-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide
SMILESCc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3F)C(C(=O)NC3CCCC3)c3ccncc3)n2)o1
InChIInChI=1S/C27H28FN7O3/c1-18-10-11-23(38-18)26-31-33-35(32-26)17-24(36)34(16-20-6-2-5-9-22(20)28)25(19-12-14-29-15-13-19)27(37)30-21-7-3-4-8-21/h2,5-6,9-15,21,25H,3-4,7-8,16-17H2,1H3,(H,30,37)
InChIKeyQJSYOIJQBDVWFE-UHFFFAOYSA-N
XLogP3.60
TPSA119.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide?
The IUPAC name of N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide (CID 3180457) is N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide.
What is the SMILES notation for N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide?
The canonical SMILES for N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide is Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3F)C(C(=O)NC3CCCC3)c3ccncc3)n2)o1.
What is the InChIKey of N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide?
The InChIKey is QJSYOIJQBDVWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O3/c1-18-10-11-23(38-18)26-31-33-35(32-26)17-24(36)34(16-20-6-2-5-9-22(20)28)25(19-12-14-29-15-13-19)27(37)30-21-7-3-4-8-21/h2,5-6,9-15,21,25H,3-4,7-8,16-17H2,1H3,(H,30,37).
What are the key properties of N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide?
N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide has a molecular weight of 517.57 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide is sourced from PubChem (CID 3180457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).