N-[(3S,4S)-4-phenyl-1-pyrimidin-2-ylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide

C22H21N7O — CID 166615353

IUPACN-[(3S,4S)-4-phenyl-1-pyrimidin-2-ylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide
SMILESO=C(N[C@@H]1CN(c2ncccn2)CC[C@H]1c1ccccc1)c1ccc2ncnn2c1
InChIInChI=1S/C22H21N7O/c30-21(17-7-8-20-25-15-26-29(20)13-17)27-19-14-28(22-23-10-4-11-24-22)12-9-18(19)16-5-2-1-3-6-16/h1-8,10-11,13,15,18-19H,9,12,14H2,(H,27,30)/t18-,19+/m0/s1
InChIKeyBUNTWTWGAJXVOO-RBUKOAKNSA-N
MW399.46 g/mol
LogP2.31
Rot. Bonds4

About N-[(3S,4S)-4-phenyl-1-pyrimidin-2-ylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide

N-[(3S,4S)-4-phenyl-1-pyrimidin-2-ylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide (PubChem CID 166615353) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is N-[(3S,4S)-4-phenyl-1-pyrimidin-2-ylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-phenyl-1-pyrimidin-2-ylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide
PubChem CID166615353
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC NameN-[(3S,4S)-4-phenyl-1-pyrimidin-2-ylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide
SMILESO=C(N[C@@H]1CN(c2ncccn2)CC[C@H]1c1ccccc1)c1ccc2ncnn2c1
InChIInChI=1S/C22H21N7O/c30-21(17-7-8-20-25-15-26-29(20)13-17)27-19-14-28(22-23-10-4-11-24-22)12-9-18(19)16-5-2-1-3-6-16/h1-8,10-11,13,15,18-19H,9,12,14H2,(H,27,30)/t18-,19+/m0/s1
InChIKeyBUNTWTWGAJXVOO-RBUKOAKNSA-N
XLogP2.31
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-phenyl-1-pyrimidin-2-ylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide?
The IUPAC name of N-[(3S,4S)-4-phenyl-1-pyrimidin-2-ylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide (CID 166615353) is N-[(3S,4S)-4-phenyl-1-pyrimidin-2-ylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide.
What is the SMILES notation for N-[(3S,4S)-4-phenyl-1-pyrimidin-2-ylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide?
The canonical SMILES for N-[(3S,4S)-4-phenyl-1-pyrimidin-2-ylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide is O=C(N[C@@H]1CN(c2ncccn2)CC[C@H]1c1ccccc1)c1ccc2ncnn2c1.
What is the InChIKey of N-[(3S,4S)-4-phenyl-1-pyrimidin-2-ylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide?
The InChIKey is BUNTWTWGAJXVOO-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H21N7O/c30-21(17-7-8-20-25-15-26-29(20)13-17)27-19-14-28(22-23-10-4-11-24-22)12-9-18(19)16-5-2-1-3-6-16/h1-8,10-11,13,15,18-19H,9,12,14H2,(H,27,30)/t18-,19+/m0/s1.
What are the key properties of N-[(3S,4S)-4-phenyl-1-pyrimidin-2-ylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide?
N-[(3S,4S)-4-phenyl-1-pyrimidin-2-ylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide has a molecular weight of 399.46 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-phenyl-1-pyrimidin-2-ylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide is sourced from PubChem (CID 166615353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).