3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide

C25H31ClF2N4O2 — CID 167562032

About 3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide

3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide (PubChem CID 167562032) has the molecular formula C25H31ClF2N4O2 and a molecular weight of 493.00 g/mol. Its IUPAC name is 3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide
• PubChem CID: 167562032
• Molecular Formula: C25H31ClF2N4O2
• Molecular Weight: 493.00 g/mol
• Exact Mass: 492.21
• IUPAC Name: 3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide
• SMILES: CN(C)[C@H](CNC(=O)C[C@H](c1cccnc1)C1(C(C)(F)F)CC1)Cc1ccc(C(N)=O)cc1Cl
• InChI: InChI=1S/C25H31ClF2N4O2/c1-24(27,28)25(8-9-25)20(18-5-4-10-30-14-18)13-22(33)31-15-19(32(2)3)11-16-6-7-17(23(29)34)12-21(16)26/h4-7,10,12,14,19-20H,8-9,11,13,15H2,1-3H3,(H2,29,34)(H,31,33)/t19-,20+/m0/s1
• InChIKey: VSWFFFHCEMGVED-VQTJNVASSA-N
• XLogP: 4.03
• TPSA: 88.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.00
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide?

The IUPAC name of 3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide (CID 167562032) is 3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide.

What is the SMILES notation for 3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide?

The canonical SMILES for 3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide is CN(C)[C@H](CNC(=O)C[C@H](c1cccnc1)C1(C(C)(F)F)CC1)Cc1ccc(C(N)=O)cc1Cl.

What is the InChIKey of 3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide?

The InChIKey is VSWFFFHCEMGVED-VQTJNVASSA-N. The full InChI is InChI=1S/C25H31ClF2N4O2/c1-24(27,28)25(8-9-25)20(18-5-4-10-30-14-18)13-22(33)31-15-19(32(2)3)11-16-6-7-17(23(29)34)12-21(16)26/h4-7,10,12,14,19-20H,8-9,11,13,15H2,1-3H3,(H2,29,34)(H,31,33)/t19-,20+/m0/s1.

What are the key properties of 3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide?

3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide has a molecular weight of 493.00 g/mol, XLogP of 4.03, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[(2S)-3-[[(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanoyl]amino]-2-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 167562032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).