N-[4-[(3R,4S,5S)-4-acetamido-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

C25H25F3N6O2 — CID 72548437

IUPACN-[4-[(3R,4S,5S)-4-acetamido-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESCC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C
InChIInChI=1S/C25H25F3N6O2/c1-13-11-34(12-18(29)23(13)31-14(2)35)21-8-9-30-10-20(21)33-25(36)19-7-6-17(28)24(32-19)22-15(26)4-3-5-16(22)27/h3-10,13,18,23H,11-12,29H2,1-2H3,(H,31,35)(H,33,36)/t13-,18+,23-/m0/s1
InChIKeyKCTVGDJYWANSPP-PIPLOTLNSA-N
MW498.51 g/mol
LogP3.10
Rot. Bonds5

About N-[4-[(3R,4S,5S)-4-acetamido-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

N-[4-[(3R,4S,5S)-4-acetamido-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 72548437) has the molecular formula C25H25F3N6O2 and a molecular weight of 498.51 g/mol. Its IUPAC name is N-[4-[(3R,4S,5S)-4-acetamido-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R,4S,5S)-4-acetamido-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
PubChem CID72548437
Molecular FormulaC25H25F3N6O2
Molecular Weight498.51 g/mol
Exact Mass498.20
IUPAC NameN-[4-[(3R,4S,5S)-4-acetamido-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESCC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C
InChIInChI=1S/C25H25F3N6O2/c1-13-11-34(12-18(29)23(13)31-14(2)35)21-8-9-30-10-20(21)33-25(36)19-7-6-17(28)24(32-19)22-15(26)4-3-5-16(22)27/h3-10,13,18,23H,11-12,29H2,1-2H3,(H,31,35)(H,33,36)/t13-,18+,23-/m0/s1
InChIKeyKCTVGDJYWANSPP-PIPLOTLNSA-N
XLogP3.10
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-[(3R,4S,5S)-4-acetamido-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-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-[4-[(3R,4S,5S)-4-acetamido-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(3R,4S,5S)-4-acetamido-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 72548437) is N-[4-[(3R,4S,5S)-4-acetamido-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(3R,4S,5S)-4-acetamido-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(3R,4S,5S)-4-acetamido-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is CC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C.
What is the InChIKey of N-[4-[(3R,4S,5S)-4-acetamido-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is KCTVGDJYWANSPP-PIPLOTLNSA-N. The full InChI is InChI=1S/C25H25F3N6O2/c1-13-11-34(12-18(29)23(13)31-14(2)35)21-8-9-30-10-20(21)33-25(36)19-7-6-17(28)24(32-19)22-15(26)4-3-5-16(22)27/h3-10,13,18,23H,11-12,29H2,1-2H3,(H,31,35)(H,33,36)/t13-,18+,23-/m0/s1.
What are the key properties of N-[4-[(3R,4S,5S)-4-acetamido-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
N-[4-[(3R,4S,5S)-4-acetamido-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 498.51 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4S,5S)-4-acetamido-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 72548437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).