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'}

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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).