(2S)-N-[[6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C20H26F6N4O4 — CID 126721781

About (2S)-N-[[6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-N-[[6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 126721781) has the molecular formula C20H26F6N4O4 and a molecular weight of 500.44 g/mol. Its IUPAC name is (2S)-N-[[6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-N-[[6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 126721781
• Molecular Formula: C20H26F6N4O4
• Molecular Weight: 500.44 g/mol
• Exact Mass: 500.19
• IUPAC Name: (2S)-N-[[6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1nc(NC2CCC(F)(F)CC2)c(F)cc1CNC(=O)[C@@H]1CCCN1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H25F3N4O2.C2HF3O2/c1-27-17-11(10-23-16(26)14-3-2-8-22-14)9-13(19)15(25-17)24-12-4-6-18(20,21)7-5-12;3-2(4,5)1(6)7/h9,12,14,22H,2-8,10H2,1H3,(H,23,26)(H,24,25);(H,6,7)/t14-;/m0./s1
• InChIKey: SSJNGXPPHZXOCU-UQKRIMTDSA-N
• XLogP: 3.22
• TPSA: 112.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.44
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-N-[[6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 126721781) is (2S)-N-[[6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-N-[[6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-N-[[6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is COc1nc(NC2CCC(F)(F)CC2)c(F)cc1CNC(=O)[C@@H]1CCCN1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-N-[[6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is SSJNGXPPHZXOCU-UQKRIMTDSA-N. The full InChI is InChI=1S/C18H25F3N4O2.C2HF3O2/c1-27-17-11(10-23-16(26)14-3-2-8-22-14)9-13(19)15(25-17)24-12-4-6-18(20,21)7-5-12;3-2(4,5)1(6)7/h9,12,14,22H,2-8,10H2,1H3,(H,23,26)(H,24,25);(H,6,7)/t14-;/m0./s1.

What are the key properties of (2S)-N-[[6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

(2S)-N-[[6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 500.44 g/mol, XLogP of 3.22, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126721781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).