3-amino-N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide

C28H30F3N5O2 — CID 70655187

About 3-amino-N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide

3-amino-N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 70655187) has the molecular formula C28H30F3N5O2 and a molecular weight of 525.58 g/mol. Its IUPAC name is 3-amino-N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide
• PubChem CID: 70655187
• Molecular Formula: C28H30F3N5O2
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.24
• IUPAC Name: 3-amino-N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide
• SMILES: C[C@@H]1C[C@@H](N)C[C@H](c2ccncc2NC(=O)c2nc(-c3c(F)cc(C4(O)CCC4)cc3F)c(F)cc2N)C1
• InChI: InChI=1S/C28H30F3N5O2/c1-14-7-15(9-17(32)8-14)18-3-6-34-13-23(18)35-27(37)26-22(33)12-21(31)25(36-26)24-19(29)10-16(11-20(24)30)28(38)4-2-5-28/h3,6,10-15,17,38H,2,4-5,7-9,32-33H2,1H3,(H,35,37)/t14-,15+,17+/m0/s1
• InChIKey: XYYUTUMCTFXVLR-ZMSDIMECSA-N
• XLogP: 5.00
• TPSA: 127.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide?

The IUPAC name of 3-amino-N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide (CID 70655187) is 3-amino-N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide?

The canonical SMILES for 3-amino-N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide is C[C@@H]1C[C@@H](N)C[C@H](c2ccncc2NC(=O)c2nc(-c3c(F)cc(C4(O)CCC4)cc3F)c(F)cc2N)C1.

What is the InChIKey of 3-amino-N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide?

The InChIKey is XYYUTUMCTFXVLR-ZMSDIMECSA-N. The full InChI is InChI=1S/C28H30F3N5O2/c1-14-7-15(9-17(32)8-14)18-3-6-34-13-23(18)35-27(37)26-22(33)12-21(31)25(36-26)24-19(29)10-16(11-20(24)30)28(38)4-2-5-28/h3,6,10-15,17,38H,2,4-5,7-9,32-33H2,1H3,(H,35,37)/t14-,15+,17+/m0/s1.

What are the key properties of 3-amino-N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide?

3-amino-N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 525.58 g/mol, XLogP of 5.00, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclobutyl)phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 70655187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).