N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

C29H25F3N8OS — CID 72548668

About N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 72548668) has the molecular formula C29H25F3N8OS and a molecular weight of 590.64 g/mol. Its IUPAC name is N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
• PubChem CID: 72548668
• Molecular Formula: C29H25F3N8OS
• Molecular Weight: 590.64 g/mol
• Exact Mass: 590.18
• IUPAC Name: N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
• SMILES: C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1n1cc(-c2ccsc2)nn1
• InChI: InChI=1S/C29H25F3N8OS/c1-16-12-39(13-21(33)28(16)40-14-24(37-38-40)17-8-10-42-15-17)25-7-9-34-11-23(25)36-29(41)22-6-5-20(32)27(35-22)26-18(30)3-2-4-19(26)31/h2-11,14-16,21,28H,12-13,33H2,1H3,(H,36,41)/t16-,21+,28-/m0/s1
• InChIKey: QMBLOFSJYILYLC-SYWSQECDSA-N
• XLogP: 5.16
• TPSA: 114.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.64
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?

The IUPAC name of N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 72548668) is N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

What is the SMILES notation for N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?

The canonical SMILES for N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1n1cc(-c2ccsc2)nn1.

What is the InChIKey of N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?

The InChIKey is QMBLOFSJYILYLC-SYWSQECDSA-N. The full InChI is InChI=1S/C29H25F3N8OS/c1-16-12-39(13-21(33)28(16)40-14-24(37-38-40)17-8-10-42-15-17)25-7-9-34-11-23(25)36-29(41)22-6-5-20(32)27(35-22)26-18(30)3-2-4-19(26)31/h2-11,14-16,21,28H,12-13,33H2,1H3,(H,36,41)/t16-,21+,28-/m0/s1.

What are the key properties of N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?

N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 590.64 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 72548668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).