N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]pyridine-2-carboxamide

C22H25N5O3 — CID 118669672

IUPACN-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]pyridine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@H]2CCOC[C@@H]2O)cc1Cc1ccc(-c2cnn(C)c2)nc1
InChIInChI=1S/C22H25N5O3/c1-14-9-23-20(22(29)26-19-5-6-30-13-21(19)28)8-16(14)7-15-3-4-18(24-10-15)17-11-25-27(2)12-17/h3-4,8-12,19,21,28H,5-7,13H2,1-2H3,(H,26,29)/t19-,21-/m0/s1
InChIKeyNMZONGVLLCSQBO-FPOVZHCZSA-N
MW407.47 g/mol
LogP1.66
Rot. Bonds5

About N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]pyridine-2-carboxamide

N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]pyridine-2-carboxamide (PubChem CID 118669672) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]pyridine-2-carboxamide
PubChem CID118669672
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC NameN-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]pyridine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@H]2CCOC[C@@H]2O)cc1Cc1ccc(-c2cnn(C)c2)nc1
InChIInChI=1S/C22H25N5O3/c1-14-9-23-20(22(29)26-19-5-6-30-13-21(19)28)8-16(14)7-15-3-4-18(24-10-15)17-11-25-27(2)12-17/h3-4,8-12,19,21,28H,5-7,13H2,1-2H3,(H,26,29)/t19-,21-/m0/s1
InChIKeyNMZONGVLLCSQBO-FPOVZHCZSA-N
XLogP1.66
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]pyridine-2-carboxamide?
The IUPAC name of N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]pyridine-2-carboxamide (CID 118669672) is N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]pyridine-2-carboxamide is Cc1cnc(C(=O)N[C@H]2CCOC[C@@H]2O)cc1Cc1ccc(-c2cnn(C)c2)nc1.
What is the InChIKey of N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]pyridine-2-carboxamide?
The InChIKey is NMZONGVLLCSQBO-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-14-9-23-20(22(29)26-19-5-6-30-13-21(19)28)8-16(14)7-15-3-4-18(24-10-15)17-11-25-27(2)12-17/h3-4,8-12,19,21,28H,5-7,13H2,1-2H3,(H,26,29)/t19-,21-/m0/s1.
What are the key properties of N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]pyridine-2-carboxamide?
N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]pyridine-2-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 118669672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).