3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-4-ylpropanamide

C25H31F2N5O — CID 167562244

About 3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-4-ylpropanamide

3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-4-ylpropanamide (PubChem CID 167562244) has the molecular formula C25H31F2N5O and a molecular weight of 455.55 g/mol. Its IUPAC name is 3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-4-ylpropanamide.

Molecular Properties

• Compound Name: 3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-4-ylpropanamide
• PubChem CID: 167562244
• Molecular Formula: C25H31F2N5O
• Molecular Weight: 455.55 g/mol
• Exact Mass: 455.25
• IUPAC Name: 3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-4-ylpropanamide
• SMILES: CN(C)[C@H](CNC(=O)CC(c1ccncc1)C1(C(C)(F)F)CC1)Cc1ccc2[nH]ncc2c1
• InChI: InChI=1S/C25H31F2N5O/c1-24(26,27)25(8-9-25)21(18-6-10-28-11-7-18)14-23(33)29-16-20(32(2)3)13-17-4-5-22-19(12-17)15-30-31-22/h4-7,10-12,15,20-21H,8-9,13-14,16H2,1-3H3,(H,29,33)(H,30,31)/t20-,21?/m0/s1
• InChIKey: ALDBWONWKHPFMG-BGERDNNASA-N
• XLogP: 4.16
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.55
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-4-ylpropanamide?

The IUPAC name of 3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-4-ylpropanamide (CID 167562244) is 3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-4-ylpropanamide.

What is the SMILES notation for 3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-4-ylpropanamide?

The canonical SMILES for 3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-4-ylpropanamide is CN(C)[C@H](CNC(=O)CC(c1ccncc1)C1(C(C)(F)F)CC1)Cc1ccc2[nH]ncc2c1.

What is the InChIKey of 3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-4-ylpropanamide?

The InChIKey is ALDBWONWKHPFMG-BGERDNNASA-N. The full InChI is InChI=1S/C25H31F2N5O/c1-24(26,27)25(8-9-25)21(18-6-10-28-11-7-18)14-23(33)29-16-20(32(2)3)13-17-4-5-22-19(12-17)15-30-31-22/h4-7,10-12,15,20-21H,8-9,13-14,16H2,1-3H3,(H,29,33)(H,30,31)/t20-,21?/m0/s1.

What are the key properties of 3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-4-ylpropanamide?

3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-4-ylpropanamide has a molecular weight of 455.55 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-pyridin-4-ylpropanamide is sourced from PubChem (CID 167562244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).