2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide

C29H35ClF3N7O4S — CID 139388987

IUPAC2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESCC1(C)CC(CCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CN1
InChIInChI=1S/C29H35ClF3N7O4S/c1-27(2)17-19(18-35-27)9-14-34-21-5-3-6-24(36-21)45(42,43)39-26(41)20-7-8-22(37-25(20)30)40-15-10-23(38-40)44-16-4-11-28(12-13-28)29(31,32)33/h3,5-8,10,15,19,35H,4,9,11-14,16-18H2,1-2H3,(H,34,36)(H,39,41)
InChIKeyDIEZWNBLOYKYMN-UHFFFAOYSA-N
MW670.16 g/mol
LogP5.13
Rot. Bonds13

About 2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide

2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 139388987) has the molecular formula C29H35ClF3N7O4S and a molecular weight of 670.16 g/mol. Its IUPAC name is 2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide
PubChem CID139388987
Molecular FormulaC29H35ClF3N7O4S
Molecular Weight670.16 g/mol
Exact Mass669.21
IUPAC Name2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESCC1(C)CC(CCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CN1
InChIInChI=1S/C29H35ClF3N7O4S/c1-27(2)17-19(18-35-27)9-14-34-21-5-3-6-24(36-21)45(42,43)39-26(41)20-7-8-22(37-25(20)30)40-15-10-23(38-40)44-16-4-11-28(12-13-28)29(31,32)33/h3,5-8,10,15,19,35H,4,9,11-14,16-18H2,1-2H3,(H,34,36)(H,39,41)
InChIKeyDIEZWNBLOYKYMN-UHFFFAOYSA-N
XLogP5.13
TPSA140.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.16
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 139388987) is 2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide is CC1(C)CC(CCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CN1.
What is the InChIKey of 2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is DIEZWNBLOYKYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClF3N7O4S/c1-27(2)17-19(18-35-27)9-14-34-21-5-3-6-24(36-21)45(42,43)39-26(41)20-7-8-22(37-25(20)30)40-15-10-23(38-40)44-16-4-11-28(12-13-28)29(31,32)33/h3,5-8,10,15,19,35H,4,9,11-14,16-18H2,1-2H3,(H,34,36)(H,39,41).
What are the key properties of 2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide?
2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 670.16 g/mol, XLogP of 5.13, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 139388987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).