N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]pyridin-3-amine

C30H35F2N5S — CID 142333500

About N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]pyridin-3-amine

N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]pyridin-3-amine (PubChem CID 142333500) has the molecular formula C30H35F2N5S and a molecular weight of 535.71 g/mol. Its IUPAC name is N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]pyridin-3-amine
• PubChem CID: 142333500
• Molecular Formula: C30H35F2N5S
• Molecular Weight: 535.71 g/mol
• Exact Mass: 535.26
• IUPAC Name: N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]pyridin-3-amine
• SMILES: [H]/N=C(\C(=C)Nc1ccc(S(=C)(=C)C(C)C)nc1)c1cc(-c2cncc(CN3CCC(F)(F)C3)c2)ccc1C
• InChI: InChI=1S/C30H35F2N5S/c1-20(2)38(5,6)28-10-9-26(17-35-28)36-22(4)29(33)27-14-24(8-7-21(27)3)25-13-23(15-34-16-25)18-37-12-11-30(31,32)19-37/h7-10,13-17,20,33,36H,4-6,11-12,18-19H2,1-3H3/b33-29+
• InChIKey: OVXQMACKUPMVKS-XPXRSFDGSA-N
• XLogP: 6.72
• TPSA: 64.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.71
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]pyridin-3-amine?

The IUPAC name of N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]pyridin-3-amine (CID 142333500) is N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]pyridin-3-amine.

What is the SMILES notation for N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]pyridin-3-amine?

The canonical SMILES for N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]pyridin-3-amine is [H]/N=C(\C(=C)Nc1ccc(S(=C)(=C)C(C)C)nc1)c1cc(-c2cncc(CN3CCC(F)(F)C3)c2)ccc1C.

What is the InChIKey of N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]pyridin-3-amine?

The InChIKey is OVXQMACKUPMVKS-XPXRSFDGSA-N. The full InChI is InChI=1S/C30H35F2N5S/c1-20(2)38(5,6)28-10-9-26(17-35-28)36-22(4)29(33)27-14-24(8-7-21(27)3)25-13-23(15-34-16-25)18-37-12-11-30(31,32)19-37/h7-10,13-17,20,33,36H,4-6,11-12,18-19H2,1-3H3/b33-29+.

What are the key properties of N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]pyridin-3-amine?

N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]pyridin-3-amine has a molecular weight of 535.71 g/mol, XLogP of 6.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]pyridin-3-amine is sourced from PubChem (CID 142333500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).