1-[5-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-N-(cyclopropylmethyl)-N,3-dimethylazetidin-3-amine

C29H33Cl2FN6 — CID 170708864

About 1-[5-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-N-(cyclopropylmethyl)-N,3-dimethylazetidin-3-amine

1-[5-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-N-(cyclopropylmethyl)-N,3-dimethylazetidin-3-amine (PubChem CID 170708864) has the molecular formula C29H33Cl2FN6 and a molecular weight of 555.53 g/mol. Its IUPAC name is 1-[5-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-N-(cyclopropylmethyl)-N,3-dimethylazetidin-3-amine.

Molecular Properties

• Compound Name: 1-[5-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-N-(cyclopropylmethyl)-N,3-dimethylazetidin-3-amine
• PubChem CID: 170708864
• Molecular Formula: C29H33Cl2FN6
• Molecular Weight: 555.53 g/mol
• Exact Mass: 554.21
• IUPAC Name: 1-[5-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-N-(cyclopropylmethyl)-N,3-dimethylazetidin-3-amine
• SMILES: [H]/N=C(\c1cnc(N2CC(C)(N(C)CC3CC3)C2)c(F)c1)c1cc(C[C@H](C)c2c(Cl)cncc2Cl)ccc1N
• InChI: InChI=1S/C29H33Cl2FN6/c1-17(26-22(30)12-35-13-23(26)31)8-19-6-7-25(33)21(9-19)27(34)20-10-24(32)28(36-11-20)38-15-29(2,16-38)37(3)14-18-4-5-18/h6-7,9-13,17-18,34H,4-5,8,14-16,33H2,1-3H3/b34-27+/t17-/m0/s1
• InChIKey: ZJFWACNRNRPDIQ-JQQQUIBWSA-N
• XLogP: 6.19
• TPSA: 82.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.53
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-N-(cyclopropylmethyl)-N,3-dimethylazetidin-3-amine?

The IUPAC name of 1-[5-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-N-(cyclopropylmethyl)-N,3-dimethylazetidin-3-amine (CID 170708864) is 1-[5-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-N-(cyclopropylmethyl)-N,3-dimethylazetidin-3-amine.

What is the SMILES notation for 1-[5-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-N-(cyclopropylmethyl)-N,3-dimethylazetidin-3-amine?

The canonical SMILES for 1-[5-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-N-(cyclopropylmethyl)-N,3-dimethylazetidin-3-amine is [H]/N=C(\c1cnc(N2CC(C)(N(C)CC3CC3)C2)c(F)c1)c1cc(C[C@H](C)c2c(Cl)cncc2Cl)ccc1N.

What is the InChIKey of 1-[5-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-N-(cyclopropylmethyl)-N,3-dimethylazetidin-3-amine?

The InChIKey is ZJFWACNRNRPDIQ-JQQQUIBWSA-N. The full InChI is InChI=1S/C29H33Cl2FN6/c1-17(26-22(30)12-35-13-23(26)31)8-19-6-7-25(33)21(9-19)27(34)20-10-24(32)28(36-11-20)38-15-29(2,16-38)37(3)14-18-4-5-18/h6-7,9-13,17-18,34H,4-5,8,14-16,33H2,1-3H3/b34-27+/t17-/m0/s1.

What are the key properties of 1-[5-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-N-(cyclopropylmethyl)-N,3-dimethylazetidin-3-amine?

1-[5-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-N-(cyclopropylmethyl)-N,3-dimethylazetidin-3-amine has a molecular weight of 555.53 g/mol, XLogP of 6.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-N-(cyclopropylmethyl)-N,3-dimethylazetidin-3-amine is sourced from PubChem (CID 170708864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).