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

C24H22F3N5O — CID 73213347

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

3-amino-N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 73213347) has the molecular formula C24H22F3N5O and a molecular weight of 453.47 g/mol. Its IUPAC name is 3-amino-N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
• PubChem CID: 73213347
• Molecular Formula: C24H22F3N5O
• Molecular Weight: 453.47 g/mol
• Exact Mass: 453.18
• IUPAC Name: 3-amino-N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
• SMILES: CC1=C[C@H](N)C[C@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2N)C1
• InChI: InChI=1S/C24H22F3N5O/c1-12-7-13(9-14(28)8-12)15-5-6-30-11-20(15)31-24(33)23-19(29)10-18(27)22(32-23)21-16(25)3-2-4-17(21)26/h2-6,8,10-11,13-14H,7,9,28-29H2,1H3,(H,31,33)/t13-,14+/m1/s1
• InChIKey: BIQUAAMCVGZGDE-KGLIPLIRSA-N
• XLogP: 4.55
• TPSA: 106.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.47
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?

The IUPAC name of 3-amino-N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 73213347) is 3-amino-N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?

The canonical SMILES for 3-amino-N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is CC1=C[C@H](N)C[C@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2N)C1.

What is the InChIKey of 3-amino-N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?

The InChIKey is BIQUAAMCVGZGDE-KGLIPLIRSA-N. The full InChI is InChI=1S/C24H22F3N5O/c1-12-7-13(9-14(28)8-12)15-5-6-30-11-20(15)31-24(33)23-19(29)10-18(27)22(32-23)21-16(25)3-2-4-17(21)26/h2-6,8,10-11,13-14H,7,9,28-29H2,1H3,(H,31,33)/t13-,14+/m1/s1.

What are the key properties of 3-amino-N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?

3-amino-N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 453.47 g/mol, XLogP of 4.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 73213347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).