6-[[(E)-3-amino-3-(3-fluoro-2,2,3-trimethylbutoxy)prop-2-enylidene]amino]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide

C27H40FN7O2S — CID 170611721

IUPAC6-[[(E)-3-amino-3-(3-fluoro-2,2,3-trimethylbutoxy)prop-2-enylidene]amino]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCc1nn(C)cc1SNC(=O)c1ccc(/N=C/C=C(\N)OCC(C)(C)C(C)(C)F)nc1N1CCCC1(C)C
InChIInChI=1S/C27H40FN7O2S/c1-18-20(16-34(8)32-18)38-33-24(36)19-10-11-22(31-23(19)35-15-9-13-26(35,4)5)30-14-12-21(29)37-17-25(2,3)27(6,7)28/h10-12,14,16H,9,13,15,17,29H2,1-8H3,(H,33,36)/b21-12+,30-14+
InChIKeyVXZCCPUFAWTUKO-CFFXDDOMSA-N
MW545.73 g/mol
LogP5.23
Rot. Bonds10

About 6-[[(E)-3-amino-3-(3-fluoro-2,2,3-trimethylbutoxy)prop-2-enylidene]amino]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide

6-[[(E)-3-amino-3-(3-fluoro-2,2,3-trimethylbutoxy)prop-2-enylidene]amino]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 170611721) has the molecular formula C27H40FN7O2S and a molecular weight of 545.73 g/mol. Its IUPAC name is 6-[[(E)-3-amino-3-(3-fluoro-2,2,3-trimethylbutoxy)prop-2-enylidene]amino]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[(E)-3-amino-3-(3-fluoro-2,2,3-trimethylbutoxy)prop-2-enylidene]amino]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID170611721
Molecular FormulaC27H40FN7O2S
Molecular Weight545.73 g/mol
Exact Mass545.29
IUPAC Name6-[[(E)-3-amino-3-(3-fluoro-2,2,3-trimethylbutoxy)prop-2-enylidene]amino]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCc1nn(C)cc1SNC(=O)c1ccc(/N=C/C=C(\N)OCC(C)(C)C(C)(C)F)nc1N1CCCC1(C)C
InChIInChI=1S/C27H40FN7O2S/c1-18-20(16-34(8)32-18)38-33-24(36)19-10-11-22(31-23(19)35-15-9-13-26(35,4)5)30-14-12-21(29)37-17-25(2,3)27(6,7)28/h10-12,14,16H,9,13,15,17,29H2,1-8H3,(H,33,36)/b21-12+,30-14+
InChIKeyVXZCCPUFAWTUKO-CFFXDDOMSA-N
XLogP5.23
TPSA110.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.73
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 6-[[(E)-3-amino-3-(3-fluoro-2,2,3-trimethylbutoxy)prop-2-enylidene]amino]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of 6-[[(E)-3-amino-3-(3-fluoro-2,2,3-trimethylbutoxy)prop-2-enylidene]amino]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 170611721) is 6-[[(E)-3-amino-3-(3-fluoro-2,2,3-trimethylbutoxy)prop-2-enylidene]amino]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[[(E)-3-amino-3-(3-fluoro-2,2,3-trimethylbutoxy)prop-2-enylidene]amino]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for 6-[[(E)-3-amino-3-(3-fluoro-2,2,3-trimethylbutoxy)prop-2-enylidene]amino]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide is Cc1nn(C)cc1SNC(=O)c1ccc(/N=C/C=C(\N)OCC(C)(C)C(C)(C)F)nc1N1CCCC1(C)C.
What is the InChIKey of 6-[[(E)-3-amino-3-(3-fluoro-2,2,3-trimethylbutoxy)prop-2-enylidene]amino]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is VXZCCPUFAWTUKO-CFFXDDOMSA-N. The full InChI is InChI=1S/C27H40FN7O2S/c1-18-20(16-34(8)32-18)38-33-24(36)19-10-11-22(31-23(19)35-15-9-13-26(35,4)5)30-14-12-21(29)37-17-25(2,3)27(6,7)28/h10-12,14,16H,9,13,15,17,29H2,1-8H3,(H,33,36)/b21-12+,30-14+.
What are the key properties of 6-[[(E)-3-amino-3-(3-fluoro-2,2,3-trimethylbutoxy)prop-2-enylidene]amino]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
6-[[(E)-3-amino-3-(3-fluoro-2,2,3-trimethylbutoxy)prop-2-enylidene]amino]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 545.73 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(E)-3-amino-3-(3-fluoro-2,2,3-trimethylbutoxy)prop-2-enylidene]amino]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 170611721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).