trans-(1S,2S)-2-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid

C25H22FN3O4 — CID 69242222

IUPACtrans-(1S,2S)-2-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2ccc(C(=O)[C@H]3CCC[C@@H]3C(=O)O)nc2)cc1)Nc1ccccc1F
InChIInChI=1S/C25H22FN3O4/c26-20-6-1-2-7-21(20)29-25(33)28-17-11-8-15(9-12-17)16-10-13-22(27-14-16)23(30)18-4-3-5-19(18)24(31)32/h1-2,6-14,18-19H,3-5H2,(H,31,32)(H2,28,29,33)/t18-,19-/m0/s1
InChIKeyVQTKDXDQTBJNOV-OALUTQOASA-N
MW447.47 g/mol
LogP5.22
Rot. Bonds6

About trans-(1S,2S)-2-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid

trans-(1S,2S)-2-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid (PubChem CID 69242222) has the molecular formula C25H22FN3O4 and a molecular weight of 447.47 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid
PubChem CID69242222
Molecular FormulaC25H22FN3O4
Molecular Weight447.47 g/mol
Exact Mass447.16
IUPAC Nametrans-(1S,2S)-2-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2ccc(C(=O)[C@H]3CCC[C@@H]3C(=O)O)nc2)cc1)Nc1ccccc1F
InChIInChI=1S/C25H22FN3O4/c26-20-6-1-2-7-21(20)29-25(33)28-17-11-8-15(9-12-17)16-10-13-22(27-14-16)23(30)18-4-3-5-19(18)24(31)32/h1-2,6-14,18-19H,3-5H2,(H,31,32)(H2,28,29,33)/t18-,19-/m0/s1
InChIKeyVQTKDXDQTBJNOV-OALUTQOASA-N
XLogP5.22
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.47
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid (CID 69242222) is trans-(1S,2S)-2-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid is O=C(Nc1ccc(-c2ccc(C(=O)[C@H]3CCC[C@@H]3C(=O)O)nc2)cc1)Nc1ccccc1F.
What is the InChIKey of trans-(1S,2S)-2-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid?
The InChIKey is VQTKDXDQTBJNOV-OALUTQOASA-N. The full InChI is InChI=1S/C25H22FN3O4/c26-20-6-1-2-7-21(20)29-25(33)28-17-11-8-15(9-12-17)16-10-13-22(27-14-16)23(30)18-4-3-5-19(18)24(31)32/h1-2,6-14,18-19H,3-5H2,(H,31,32)(H2,28,29,33)/t18-,19-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid?
trans-(1S,2S)-2-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid has a molecular weight of 447.47 g/mol, XLogP of 5.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 69242222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).