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

C28H33ClF3N7O4S — CID 139388925

IUPAC2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESCC1(C)CC(CCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CN1
InChIInChI=1S/C28H33ClF3N7O4S/c1-26(2)16-18(17-34-26)8-13-33-20-4-3-5-23(35-20)44(41,42)38-25(40)19-6-7-21(36-24(19)29)39-14-9-22(37-39)43-15-12-27(10-11-27)28(30,31)32/h3-7,9,14,18,34H,8,10-13,15-17H2,1-2H3,(H,33,35)(H,38,40)
InChIKeyXUIDMQKQNAJMKE-UHFFFAOYSA-N
MW656.13 g/mol
LogP4.74
Rot. Bonds12

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

2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 139388925) has the molecular formula C28H33ClF3N7O4S and a molecular weight of 656.13 g/mol. Its IUPAC name is 2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]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-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
PubChem CID139388925
Molecular FormulaC28H33ClF3N7O4S
Molecular Weight656.13 g/mol
Exact Mass655.20
IUPAC Name2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESCC1(C)CC(CCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CN1
InChIInChI=1S/C28H33ClF3N7O4S/c1-26(2)16-18(17-34-26)8-13-33-20-4-3-5-23(35-20)44(41,42)38-25(40)19-6-7-21(36-24(19)29)39-14-9-22(37-39)43-15-12-27(10-11-27)28(30,31)32/h3-7,9,14,18,34H,8,10-13,15-17H2,1-2H3,(H,33,35)(H,38,40)
InChIKeyXUIDMQKQNAJMKE-UHFFFAOYSA-N
XLogP4.74
TPSA140.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.13
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]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-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 139388925) is 2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]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-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]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-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is CC1(C)CC(CCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(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-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is XUIDMQKQNAJMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClF3N7O4S/c1-26(2)16-18(17-34-26)8-13-33-20-4-3-5-23(35-20)44(41,42)38-25(40)19-6-7-21(36-24(19)29)39-14-9-22(37-39)43-15-12-27(10-11-27)28(30,31)32/h3-7,9,14,18,34H,8,10-13,15-17H2,1-2H3,(H,33,35)(H,38,40).
What are the key properties of 2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 656.13 g/mol, XLogP of 4.74, 12 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-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 139388925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).