2-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-6-methyl-N-[2-(prop-2-ynoylamino)ethyl]pyridine-4-carboxamide

C19H18FN5O3S — CID 169217440

IUPAC2-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-6-methyl-N-[2-(prop-2-ynoylamino)ethyl]pyridine-4-carboxamide
SMILESC#CC(=O)NCCNC(=O)c1cc(C)nc(C(=O)NNSc2ccccc2F)c1
InChIInChI=1S/C19H18FN5O3S/c1-3-17(26)21-8-9-22-18(27)13-10-12(2)23-15(11-13)19(28)24-25-29-16-7-5-4-6-14(16)20/h1,4-7,10-11,25H,8-9H2,2H3,(H,21,26)(H,22,27)(H,24,28)
InChIKeyDMAPCIOWHLMUFA-UHFFFAOYSA-N
MW415.45 g/mol
LogP0.95
Rot. Bonds8

About 2-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-6-methyl-N-[2-(prop-2-ynoylamino)ethyl]pyridine-4-carboxamide

2-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-6-methyl-N-[2-(prop-2-ynoylamino)ethyl]pyridine-4-carboxamide (PubChem CID 169217440) has the molecular formula C19H18FN5O3S and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-6-methyl-N-[2-(prop-2-ynoylamino)ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-6-methyl-N-[2-(prop-2-ynoylamino)ethyl]pyridine-4-carboxamide
PubChem CID169217440
Molecular FormulaC19H18FN5O3S
Molecular Weight415.45 g/mol
Exact Mass415.11
IUPAC Name2-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-6-methyl-N-[2-(prop-2-ynoylamino)ethyl]pyridine-4-carboxamide
SMILESC#CC(=O)NCCNC(=O)c1cc(C)nc(C(=O)NNSc2ccccc2F)c1
InChIInChI=1S/C19H18FN5O3S/c1-3-17(26)21-8-9-22-18(27)13-10-12(2)23-15(11-13)19(28)24-25-29-16-7-5-4-6-14(16)20/h1,4-7,10-11,25H,8-9H2,2H3,(H,21,26)(H,22,27)(H,24,28)
InChIKeyDMAPCIOWHLMUFA-UHFFFAOYSA-N
XLogP0.95
TPSA112.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-6-methyl-N-[2-(prop-2-ynoylamino)ethyl]pyridine-4-carboxamide?
The IUPAC name of 2-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-6-methyl-N-[2-(prop-2-ynoylamino)ethyl]pyridine-4-carboxamide (CID 169217440) is 2-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-6-methyl-N-[2-(prop-2-ynoylamino)ethyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-6-methyl-N-[2-(prop-2-ynoylamino)ethyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-6-methyl-N-[2-(prop-2-ynoylamino)ethyl]pyridine-4-carboxamide is C#CC(=O)NCCNC(=O)c1cc(C)nc(C(=O)NNSc2ccccc2F)c1.
What is the InChIKey of 2-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-6-methyl-N-[2-(prop-2-ynoylamino)ethyl]pyridine-4-carboxamide?
The InChIKey is DMAPCIOWHLMUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O3S/c1-3-17(26)21-8-9-22-18(27)13-10-12(2)23-15(11-13)19(28)24-25-29-16-7-5-4-6-14(16)20/h1,4-7,10-11,25H,8-9H2,2H3,(H,21,26)(H,22,27)(H,24,28).
What are the key properties of 2-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-6-methyl-N-[2-(prop-2-ynoylamino)ethyl]pyridine-4-carboxamide?
2-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-6-methyl-N-[2-(prop-2-ynoylamino)ethyl]pyridine-4-carboxamide has a molecular weight of 415.45 g/mol, XLogP of 0.95, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-6-methyl-N-[2-(prop-2-ynoylamino)ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 169217440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).