N-[2-[(2S)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide

C26H27FN6O4S — CID 169198865

IUPACN-[2-[(2S)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide
SMILES[H]/N=C(\N)c1csc([C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ncc(-c3ccccc3)cc2F)c1
InChIInChI=1S/C26H27FN6O4S/c27-18-9-16(15-5-2-1-3-6-15)11-30-23(18)26(37)31-12-22(35)33-8-4-7-20(33)25(36)32-19(13-34)21-10-17(14-38-21)24(28)29/h1-3,5-6,9-11,14,19-20,34H,4,7-8,12-13H2,(H3,28,29)(H,31,37)(H,32,36)/t19-,20+/m1/s1
InChIKeyJSQXPALITAEFEK-UXHICEINSA-N
MW538.61 g/mol
LogP1.80
Rot. Bonds9

About N-[2-[(2S)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide

N-[2-[(2S)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide (PubChem CID 169198865) has the molecular formula C26H27FN6O4S and a molecular weight of 538.61 g/mol. Its IUPAC name is N-[2-[(2S)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide
PubChem CID169198865
Molecular FormulaC26H27FN6O4S
Molecular Weight538.61 g/mol
Exact Mass538.18
IUPAC NameN-[2-[(2S)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide
SMILES[H]/N=C(\N)c1csc([C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ncc(-c3ccccc3)cc2F)c1
InChIInChI=1S/C26H27FN6O4S/c27-18-9-16(15-5-2-1-3-6-15)11-30-23(18)26(37)31-12-22(35)33-8-4-7-20(33)25(36)32-19(13-34)21-10-17(14-38-21)24(28)29/h1-3,5-6,9-11,14,19-20,34H,4,7-8,12-13H2,(H3,28,29)(H,31,37)(H,32,36)/t19-,20+/m1/s1
InChIKeyJSQXPALITAEFEK-UXHICEINSA-N
XLogP1.80
TPSA161.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[2-[(2S)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide?
The IUPAC name of N-[2-[(2S)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide (CID 169198865) is N-[2-[(2S)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide is [H]/N=C(\N)c1csc([C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ncc(-c3ccccc3)cc2F)c1.
What is the InChIKey of N-[2-[(2S)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide?
The InChIKey is JSQXPALITAEFEK-UXHICEINSA-N. The full InChI is InChI=1S/C26H27FN6O4S/c27-18-9-16(15-5-2-1-3-6-15)11-30-23(18)26(37)31-12-22(35)33-8-4-7-20(33)25(36)32-19(13-34)21-10-17(14-38-21)24(28)29/h1-3,5-6,9-11,14,19-20,34H,4,7-8,12-13H2,(H3,28,29)(H,31,37)(H,32,36)/t19-,20+/m1/s1.
What are the key properties of N-[2-[(2S)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide?
N-[2-[(2S)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide has a molecular weight of 538.61 g/mol, XLogP of 1.80, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide is sourced from PubChem (CID 169198865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).