2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfanyl]-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide

C30H37ClF3N7O2S — CID 139428431

IUPAC2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfanyl]-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESCC1(C)CC(CCCCNc2cccc(SNC(=O)c3ccc(-n4cc(OCCC5(C(F)(F)F)CC5)cn4)nc3Cl)n2)CN1
InChIInChI=1S/C30H37ClF3N7O2S/c1-28(2)16-20(17-36-28)6-3-4-14-35-23-7-5-8-25(38-23)44-40-27(42)22-9-10-24(39-26(22)31)41-19-21(18-37-41)43-15-13-29(11-12-29)30(32,33)34/h5,7-10,18-20,36H,3-4,6,11-17H2,1-2H3,(H,35,38)(H,40,42)
InChIKeyBBHWFEXLJDKERS-UHFFFAOYSA-N
MW652.19 g/mol
LogP6.83
Rot. Bonds14

About 2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfanyl]-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide

2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfanyl]-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 139428431) has the molecular formula C30H37ClF3N7O2S and a molecular weight of 652.19 g/mol. Its IUPAC name is 2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfanyl]-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfanyl]-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
PubChem CID139428431
Molecular FormulaC30H37ClF3N7O2S
Molecular Weight652.19 g/mol
Exact Mass651.24
IUPAC Name2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfanyl]-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
SMILESCC1(C)CC(CCCCNc2cccc(SNC(=O)c3ccc(-n4cc(OCCC5(C(F)(F)F)CC5)cn4)nc3Cl)n2)CN1
InChIInChI=1S/C30H37ClF3N7O2S/c1-28(2)16-20(17-36-28)6-3-4-14-35-23-7-5-8-25(38-23)44-40-27(42)22-9-10-24(39-26(22)31)41-19-21(18-37-41)43-15-13-29(11-12-29)30(32,33)34/h5,7-10,18-20,36H,3-4,6,11-17H2,1-2H3,(H,35,38)(H,40,42)
InChIKeyBBHWFEXLJDKERS-UHFFFAOYSA-N
XLogP6.83
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.19
LogP ≤ 56.83
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfanyl]-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfanyl]-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 139428431) is 2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfanyl]-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfanyl]-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfanyl]-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is CC1(C)CC(CCCCNc2cccc(SNC(=O)c3ccc(-n4cc(OCCC5(C(F)(F)F)CC5)cn4)nc3Cl)n2)CN1.
What is the InChIKey of 2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfanyl]-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is BBHWFEXLJDKERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClF3N7O2S/c1-28(2)16-20(17-36-28)6-3-4-14-35-23-7-5-8-25(38-23)44-40-27(42)22-9-10-24(39-26(22)31)41-19-21(18-37-41)43-15-13-29(11-12-29)30(32,33)34/h5,7-10,18-20,36H,3-4,6,11-17H2,1-2H3,(H,35,38)(H,40,42).
What are the key properties of 2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfanyl]-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfanyl]-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 652.19 g/mol, XLogP of 6.83, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfanyl]-6-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 139428431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).