cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;3-methylpyridine-2-carbaldehyde

C26H27F3N6O — CID 145012847

About cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;3-methylpyridine-2-carbaldehyde

cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;3-methylpyridine-2-carbaldehyde (PubChem CID 145012847) has the molecular formula C26H27F3N6O and a molecular weight of 496.54 g/mol. Its IUPAC name is cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;3-methylpyridine-2-carbaldehyde.

Molecular Properties

• Compound Name: cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;3-methylpyridine-2-carbaldehyde
• PubChem CID: 145012847
• Molecular Formula: C26H27F3N6O
• Molecular Weight: 496.54 g/mol
• Exact Mass: 496.22
• IUPAC Name: cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;3-methylpyridine-2-carbaldehyde
• SMILES: CN[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)ncc2F)C1.Cc1cccnc1C=O
• InChI: InChI=1S/C19H20F3N5.C7H7NO/c1-23-11-3-2-4-12(7-11)26-19-16(22)9-25-18(27-19)14-8-24-17-13(14)5-10(20)6-15(17)21;1-6-3-2-4-8-7(6)5-9/h5-6,8-9,11-12,23-24H,2-4,7H2,1H3,(H,25,26,27);2-5H,1H3/t11-,12+;/m1./s1
• InChIKey: HNVCUYSPLAOGTI-LYCTWNKOSA-N
• XLogP: 5.19
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.54
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;3-methylpyridine-2-carbaldehyde?

The IUPAC name of cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;3-methylpyridine-2-carbaldehyde (CID 145012847) is cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;3-methylpyridine-2-carbaldehyde.

What is the SMILES notation for cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;3-methylpyridine-2-carbaldehyde?

The canonical SMILES for cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;3-methylpyridine-2-carbaldehyde is CN[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)ncc2F)C1.Cc1cccnc1C=O.

What is the InChIKey of cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;3-methylpyridine-2-carbaldehyde?

The InChIKey is HNVCUYSPLAOGTI-LYCTWNKOSA-N. The full InChI is InChI=1S/C19H20F3N5.C7H7NO/c1-23-11-3-2-4-12(7-11)26-19-16(22)9-25-18(27-19)14-8-24-17-13(14)5-10(20)6-15(17)21;1-6-3-2-4-8-7(6)5-9/h5-6,8-9,11-12,23-24H,2-4,7H2,1H3,(H,25,26,27);2-5H,1H3/t11-,12+;/m1./s1.

What are the key properties of cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;3-methylpyridine-2-carbaldehyde?

cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;3-methylpyridine-2-carbaldehyde has a molecular weight of 496.54 g/mol, XLogP of 5.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine;3-methylpyridine-2-carbaldehyde is sourced from PubChem (CID 145012847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).