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

C29H35ClF3N7O5S — CID 139389029

IUPAC2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)oxyethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESCC1(C)CC(OCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CN1
InChIInChI=1S/C29H35ClF3N7O5S/c1-27(2)17-19(18-35-27)44-16-13-34-21-5-3-6-24(36-21)46(42,43)39-26(41)20-7-8-22(37-25(20)30)40-14-9-23(38-40)45-15-4-10-28(11-12-28)29(31,32)33/h3,5-9,14,19,35H,4,10-13,15-18H2,1-2H3,(H,34,36)(H,39,41)
InChIKeyDJMXCQBUKLOCDC-UHFFFAOYSA-N
MW686.16 g/mol
LogP4.50
Rot. Bonds14

About 2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)oxyethylamino]-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)oxyethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 139389029) has the molecular formula C29H35ClF3N7O5S and a molecular weight of 686.16 g/mol. Its IUPAC name is 2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)oxyethylamino]-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)oxyethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide
PubChem CID139389029
Molecular FormulaC29H35ClF3N7O5S
Molecular Weight686.16 g/mol
Exact Mass685.21
IUPAC Name2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)oxyethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESCC1(C)CC(OCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CN1
InChIInChI=1S/C29H35ClF3N7O5S/c1-27(2)17-19(18-35-27)44-16-13-34-21-5-3-6-24(36-21)46(42,43)39-26(41)20-7-8-22(37-25(20)30)40-14-9-23(38-40)45-15-4-10-28(11-12-28)29(31,32)33/h3,5-9,14,19,35H,4,10-13,15-18H2,1-2H3,(H,34,36)(H,39,41)
InChIKeyDJMXCQBUKLOCDC-UHFFFAOYSA-N
XLogP4.50
TPSA149.36 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.16
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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)oxyethylamino]-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)oxyethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 139389029) is 2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)oxyethylamino]-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)oxyethylamino]-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)oxyethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide is CC1(C)CC(OCCNc2cccc(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)oxyethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is DJMXCQBUKLOCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClF3N7O5S/c1-27(2)17-19(18-35-27)44-16-13-34-21-5-3-6-24(36-21)46(42,43)39-26(41)20-7-8-22(37-25(20)30)40-14-9-23(38-40)45-15-4-10-28(11-12-28)29(31,32)33/h3,5-9,14,19,35H,4,10-13,15-18H2,1-2H3,(H,34,36)(H,39,41).
What are the key properties of 2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)oxyethylamino]-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)oxyethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 686.16 g/mol, XLogP of 4.50, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)oxyethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 139389029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).