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

C29H35ClF3N7O3S — CID 139399787

IUPAC2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-3-pyridinyl]sulfinyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESCC1(C)CC(CCCNc2ccc(S(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)cn2)CN1
InChIInChI=1S/C29H35ClF3N7O3S/c1-27(2)16-19(17-36-27)4-3-13-34-22-7-5-20(18-35-22)44(42)39-26(41)21-6-8-23(37-25(21)30)40-14-9-24(38-40)43-15-12-28(10-11-28)29(31,32)33/h5-9,14,18-19,36H,3-4,10-13,15-17H2,1-2H3,(H,34,35)(H,39,41)
InChIKeyRJJNYPZXAZCXJE-UHFFFAOYSA-N
MW654.16 g/mol
LogP5.46
Rot. Bonds13

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

2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-3-pyridinyl]sulfinyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 139399787) has the molecular formula C29H35ClF3N7O3S and a molecular weight of 654.16 g/mol. Its IUPAC name is 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-3-pyridinyl]sulfinyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-3-pyridinyl]sulfinyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
PubChem CID139399787
Molecular FormulaC29H35ClF3N7O3S
Molecular Weight654.16 g/mol
Exact Mass653.22
IUPAC Name2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-3-pyridinyl]sulfinyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESCC1(C)CC(CCCNc2ccc(S(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)cn2)CN1
InChIInChI=1S/C29H35ClF3N7O3S/c1-27(2)16-19(17-36-27)4-3-13-34-22-7-5-20(18-35-22)44(42)39-26(41)21-6-8-23(37-25(21)30)40-14-9-24(38-40)43-15-12-28(10-11-28)29(31,32)33/h5-9,14,18-19,36H,3-4,10-13,15-17H2,1-2H3,(H,34,35)(H,39,41)
InChIKeyRJJNYPZXAZCXJE-UHFFFAOYSA-N
XLogP5.46
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.16
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-3-pyridinyl]sulfinyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-3-pyridinyl]sulfinyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 139399787) is 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-3-pyridinyl]sulfinyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-3-pyridinyl]sulfinyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-3-pyridinyl]sulfinyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is CC1(C)CC(CCCNc2ccc(S(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)cn2)CN1.
What is the InChIKey of 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-3-pyridinyl]sulfinyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is RJJNYPZXAZCXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClF3N7O3S/c1-27(2)16-19(17-36-27)4-3-13-34-22-7-5-20(18-35-22)44(42)39-26(41)21-6-8-23(37-25(21)30)40-14-9-24(38-40)43-15-12-28(10-11-28)29(31,32)33/h5-9,14,18-19,36H,3-4,10-13,15-17H2,1-2H3,(H,34,35)(H,39,41).
What are the key properties of 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-3-pyridinyl]sulfinyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-3-pyridinyl]sulfinyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 654.16 g/mol, XLogP of 5.46, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-3-pyridinyl]sulfinyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 139399787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).