2-chloro-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;dihydrochloride

C33H39Cl3F3N9O4S — CID 164519227

About 2-chloro-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;dihydrochloride

2-chloro-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;dihydrochloride (PubChem CID 164519227) has the molecular formula C33H39Cl3F3N9O4S and a molecular weight of 821.15 g/mol. Its IUPAC name is 2-chloro-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 2-chloro-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;dihydrochloride
• PubChem CID: 164519227
• Molecular Formula: C33H39Cl3F3N9O4S
• Molecular Weight: 821.15 g/mol
• Exact Mass: 819.19
• IUPAC Name: 2-chloro-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;dihydrochloride
• SMILES: CC1(C)C[C@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)c2cncnc2)CN1.Cl.Cl
• InChI: InChI=1S/C33H37ClF3N9O4S.2ClH/c1-31(2)16-21(17-40-31)6-8-24(22-18-38-20-39-19-22)41-25-4-3-5-28(42-25)51(48,49)45-30(47)23-7-9-26(43-29(23)34)46-14-10-27(44-46)50-15-13-32(11-12-32)33(35,36)37;;/h3-5,7,9-10,14,18-21,24,40H,6,8,11-13,15-17H2,1-2H3,(H,41,42)(H,45,47);2*1H/t21-,24?;;/m0../s1
• InChIKey: BVOIRLIQKYRQIH-YVTXPRSQSA-N
• XLogP: 6.50
• TPSA: 165.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.15
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;dihydrochloride?

The IUPAC name of 2-chloro-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;dihydrochloride (CID 164519227) is 2-chloro-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;dihydrochloride.

What is the SMILES notation for 2-chloro-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;dihydrochloride?

The canonical SMILES for 2-chloro-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;dihydrochloride is CC1(C)C[C@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)c2cncnc2)CN1.Cl.Cl.

What is the InChIKey of 2-chloro-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;dihydrochloride?

The InChIKey is BVOIRLIQKYRQIH-YVTXPRSQSA-N. The full InChI is InChI=1S/C33H37ClF3N9O4S.2ClH/c1-31(2)16-21(17-40-31)6-8-24(22-18-38-20-39-19-22)41-25-4-3-5-28(42-25)51(48,49)45-30(47)23-7-9-26(43-29(23)34)46-14-10-27(44-46)50-15-13-32(11-12-32)33(35,36)37;;/h3-5,7,9-10,14,18-21,24,40H,6,8,11-13,15-17H2,1-2H3,(H,41,42)(H,45,47);2*1H/t21-,24?;;/m0../s1.

What are the key properties of 2-chloro-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;dihydrochloride?

2-chloro-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;dihydrochloride has a molecular weight of 821.15 g/mol, XLogP of 6.50, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 164519227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).