N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-2-carboxamide

C23H26N4O3 — CID 118663226

IUPACN-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@H]2CCOC[C@@H]2O)cc1Cc1ccc(-c2ccn(C)n2)cc1
InChIInChI=1S/C23H26N4O3/c1-15-13-24-21(23(29)25-20-8-10-30-14-22(20)28)12-18(15)11-16-3-5-17(6-4-16)19-7-9-27(2)26-19/h3-7,9,12-13,20,22,28H,8,10-11,14H2,1-2H3,(H,25,29)/t20-,22-/m0/s1
InChIKeyFTPFKBFDRMQVIZ-UNMCSNQZSA-N
MW406.49 g/mol
LogP2.26
Rot. Bonds5

About N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-2-carboxamide

N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-2-carboxamide (PubChem CID 118663226) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-2-carboxamide
PubChem CID118663226
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC NameN-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@H]2CCOC[C@@H]2O)cc1Cc1ccc(-c2ccn(C)n2)cc1
InChIInChI=1S/C23H26N4O3/c1-15-13-24-21(23(29)25-20-8-10-30-14-22(20)28)12-18(15)11-16-3-5-17(6-4-16)19-7-9-27(2)26-19/h3-7,9,12-13,20,22,28H,8,10-11,14H2,1-2H3,(H,25,29)/t20-,22-/m0/s1
InChIKeyFTPFKBFDRMQVIZ-UNMCSNQZSA-N
XLogP2.26
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-2-carboxamide?
The IUPAC name of N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-2-carboxamide (CID 118663226) is N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-2-carboxamide is Cc1cnc(C(=O)N[C@H]2CCOC[C@@H]2O)cc1Cc1ccc(-c2ccn(C)n2)cc1.
What is the InChIKey of N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-2-carboxamide?
The InChIKey is FTPFKBFDRMQVIZ-UNMCSNQZSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-15-13-24-21(23(29)25-20-8-10-30-14-22(20)28)12-18(15)11-16-3-5-17(6-4-16)19-7-9-27(2)26-19/h3-7,9,12-13,20,22,28H,8,10-11,14H2,1-2H3,(H,25,29)/t20-,22-/m0/s1.
What are the key properties of N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-2-carboxamide?
N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-2-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 118663226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).