6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(propylamino)-N-[[6-(propylamino)-2-pyridinyl]sulfanyl]pyridine-3-carboxamide

C27H34FN5O2S — CID 131971055

IUPAC6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(propylamino)-N-[[6-(propylamino)-2-pyridinyl]sulfanyl]pyridine-3-carboxamide
SMILESCCCNc1cccc(SNC(=O)c2ccc(-c3cc(F)cc(OCC(C)C)c3)nc2NCCC)n1
InChIInChI=1S/C27H34FN5O2S/c1-5-12-29-24-8-7-9-25(32-24)36-33-27(34)22-10-11-23(31-26(22)30-13-6-2)19-14-20(28)16-21(15-19)35-17-18(3)4/h7-11,14-16,18H,5-6,12-13,17H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)
InChIKeyWXWRPHZZSDLYHV-UHFFFAOYSA-N
MW511.67 g/mol
LogP6.40
Rot. Bonds13

About 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(propylamino)-N-[[6-(propylamino)-2-pyridinyl]sulfanyl]pyridine-3-carboxamide

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(propylamino)-N-[[6-(propylamino)-2-pyridinyl]sulfanyl]pyridine-3-carboxamide (PubChem CID 131971055) has the molecular formula C27H34FN5O2S and a molecular weight of 511.67 g/mol. Its IUPAC name is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(propylamino)-N-[[6-(propylamino)-2-pyridinyl]sulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(propylamino)-N-[[6-(propylamino)-2-pyridinyl]sulfanyl]pyridine-3-carboxamide
PubChem CID131971055
Molecular FormulaC27H34FN5O2S
Molecular Weight511.67 g/mol
Exact Mass511.24
IUPAC Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(propylamino)-N-[[6-(propylamino)-2-pyridinyl]sulfanyl]pyridine-3-carboxamide
SMILESCCCNc1cccc(SNC(=O)c2ccc(-c3cc(F)cc(OCC(C)C)c3)nc2NCCC)n1
InChIInChI=1S/C27H34FN5O2S/c1-5-12-29-24-8-7-9-25(32-24)36-33-27(34)22-10-11-23(31-26(22)30-13-6-2)19-14-20(28)16-21(15-19)35-17-18(3)4/h7-11,14-16,18H,5-6,12-13,17H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)
InChIKeyWXWRPHZZSDLYHV-UHFFFAOYSA-N
XLogP6.40
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(propylamino)-N-[[6-(propylamino)-2-pyridinyl]sulfanyl]pyridine-3-carboxamide with MolForge

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Related Compounds

CID 121250885
CID 121250885
CID 139399907
CID 139399907
CID 117977439
CID 117977439
CID 75393245
CID 75393245
CID 126473875
CID 126473875
CID 126474165
CID 126474165
CID 126475165
CID 126475165
CID 177664644
CID 177664644
CID 29090258
CID 29090258
CID 29090311
CID 29090311
CID 29090843
CID 29090843
CID 29090945
CID 29090945

Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(propylamino)-N-[[6-(propylamino)-2-pyridinyl]sulfanyl]pyridine-3-carboxamide?
The IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(propylamino)-N-[[6-(propylamino)-2-pyridinyl]sulfanyl]pyridine-3-carboxamide (CID 131971055) is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(propylamino)-N-[[6-(propylamino)-2-pyridinyl]sulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(propylamino)-N-[[6-(propylamino)-2-pyridinyl]sulfanyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(propylamino)-N-[[6-(propylamino)-2-pyridinyl]sulfanyl]pyridine-3-carboxamide is CCCNc1cccc(SNC(=O)c2ccc(-c3cc(F)cc(OCC(C)C)c3)nc2NCCC)n1.
What is the InChIKey of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(propylamino)-N-[[6-(propylamino)-2-pyridinyl]sulfanyl]pyridine-3-carboxamide?
The InChIKey is WXWRPHZZSDLYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O2S/c1-5-12-29-24-8-7-9-25(32-24)36-33-27(34)22-10-11-23(31-26(22)30-13-6-2)19-14-20(28)16-21(15-19)35-17-18(3)4/h7-11,14-16,18H,5-6,12-13,17H2,1-4H3,(H,29,32)(H,30,31)(H,33,34).
What are the key properties of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(propylamino)-N-[[6-(propylamino)-2-pyridinyl]sulfanyl]pyridine-3-carboxamide?
6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(propylamino)-N-[[6-(propylamino)-2-pyridinyl]sulfanyl]pyridine-3-carboxamide has a molecular weight of 511.67 g/mol, XLogP of 6.40, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(propylamino)-N-[[6-(propylamino)-2-pyridinyl]sulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 131971055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).