(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide

C25H30ClF2N5O — CID 167572361

About (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide

(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide (PubChem CID 167572361) has the molecular formula C25H30ClF2N5O and a molecular weight of 490.00 g/mol. Its IUPAC name is (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide
• PubChem CID: 167572361
• Molecular Formula: C25H30ClF2N5O
• Molecular Weight: 490.00 g/mol
• Exact Mass: 489.21
• IUPAC Name: (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide
• SMILES: CN(C)[C@H](CNC(=O)C[C@@H](c1ccncc1)C1(C(C)(F)F)CC1)Cc1cc2cn[nH]c2cc1Cl
• InChI: InChI=1S/C25H30ClF2N5O/c1-24(27,28)25(6-7-25)20(16-4-8-29-9-5-16)12-23(34)30-15-19(33(2)3)11-17-10-18-14-31-32-22(18)13-21(17)26/h4-5,8-10,13-14,19-20H,6-7,11-12,15H2,1-3H3,(H,30,34)(H,31,32)/t19-,20-/m0/s1
• InChIKey: VLHOCPZLVJFQSM-PMACEKPBSA-N
• XLogP: 4.81
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.00
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide?

The IUPAC name of (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide (CID 167572361) is (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide.

What is the SMILES notation for (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide?

The canonical SMILES for (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide is CN(C)[C@H](CNC(=O)C[C@@H](c1ccncc1)C1(C(C)(F)F)CC1)Cc1cc2cn[nH]c2cc1Cl.

What is the InChIKey of (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide?

The InChIKey is VLHOCPZLVJFQSM-PMACEKPBSA-N. The full InChI is InChI=1S/C25H30ClF2N5O/c1-24(27,28)25(6-7-25)20(16-4-8-29-9-5-16)12-23(34)30-15-19(33(2)3)11-17-10-18-14-31-32-22(18)13-21(17)26/h4-5,8-10,13-14,19-20H,6-7,11-12,15H2,1-3H3,(H,30,34)(H,31,32)/t19-,20-/m0/s1.

What are the key properties of (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide?

(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide has a molecular weight of 490.00 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide is sourced from PubChem (CID 167572361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).