6-cyclopropyl-5-(hydroxymethyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide

C21H23N5O2S — CID 139350459

IUPAC6-cyclopropyl-5-(hydroxymethyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
SMILESC[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccc(CO)c(C3CC3)n2)c1
InChIInChI=1S/C21H23N5O2S/c1-13(29-21-25-22-12-26(21)2)15-4-3-5-17(10-15)23-20(28)18-9-8-16(11-27)19(24-18)14-6-7-14/h3-5,8-10,12-14,27H,6-7,11H2,1-2H3,(H,23,28)/t13-/m0/s1
InChIKeyNUBBDIITQZXIIR-ZDUSSCGKSA-N
MW409.52 g/mol
LogP3.69
Rot. Bonds7

About 6-cyclopropyl-5-(hydroxymethyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide

6-cyclopropyl-5-(hydroxymethyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide (PubChem CID 139350459) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 6-cyclopropyl-5-(hydroxymethyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-5-(hydroxymethyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
PubChem CID139350459
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name6-cyclopropyl-5-(hydroxymethyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
SMILESC[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccc(CO)c(C3CC3)n2)c1
InChIInChI=1S/C21H23N5O2S/c1-13(29-21-25-22-12-26(21)2)15-4-3-5-17(10-15)23-20(28)18-9-8-16(11-27)19(24-18)14-6-7-14/h3-5,8-10,12-14,27H,6-7,11H2,1-2H3,(H,23,28)/t13-/m0/s1
InChIKeyNUBBDIITQZXIIR-ZDUSSCGKSA-N
XLogP3.69
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-5-(hydroxymethyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide?
The IUPAC name of 6-cyclopropyl-5-(hydroxymethyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide (CID 139350459) is 6-cyclopropyl-5-(hydroxymethyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-5-(hydroxymethyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-5-(hydroxymethyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide is C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccc(CO)c(C3CC3)n2)c1.
What is the InChIKey of 6-cyclopropyl-5-(hydroxymethyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide?
The InChIKey is NUBBDIITQZXIIR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-13(29-21-25-22-12-26(21)2)15-4-3-5-17(10-15)23-20(28)18-9-8-16(11-27)19(24-18)14-6-7-14/h3-5,8-10,12-14,27H,6-7,11H2,1-2H3,(H,23,28)/t13-/m0/s1.
What are the key properties of 6-cyclopropyl-5-(hydroxymethyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide?
6-cyclopropyl-5-(hydroxymethyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide has a molecular weight of 409.52 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-5-(hydroxymethyl)-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 139350459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).