N-[4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanamide

C21H23N5O2 — CID 100603239

IUPACN-[4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanamide
SMILESO=C(CCn1nc2ccccn2c1=O)Nc1ccc(N2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C21H23N5O2/c27-20(10-12-26-21(28)24-11-2-1-3-19(24)23-26)22-16-5-8-17(9-6-16)25-14-15-4-7-18(25)13-15/h1-3,5-6,8-9,11,15,18H,4,7,10,12-14H2,(H,22,27)/t15-,18-/m0/s1
InChIKeyFLSLIQQKXVUISL-YJBOKZPZSA-N
MW377.45 g/mol
LogP2.51
Rot. Bonds5

About N-[4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanamide

N-[4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanamide (PubChem CID 100603239) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is N-[4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanamide.

Molecular Properties

Compound NameN-[4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanamide
PubChem CID100603239
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC NameN-[4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanamide
SMILESO=C(CCn1nc2ccccn2c1=O)Nc1ccc(N2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C21H23N5O2/c27-20(10-12-26-21(28)24-11-2-1-3-19(24)23-26)22-16-5-8-17(9-6-16)25-14-15-4-7-18(25)13-15/h1-3,5-6,8-9,11,15,18H,4,7,10,12-14H2,(H,22,27)/t15-,18-/m0/s1
InChIKeyFLSLIQQKXVUISL-YJBOKZPZSA-N
XLogP2.51
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanamide?
The IUPAC name of N-[4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanamide (CID 100603239) is N-[4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanamide.
What is the SMILES notation for N-[4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanamide?
The canonical SMILES for N-[4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanamide is O=C(CCn1nc2ccccn2c1=O)Nc1ccc(N2C[C@H]3CC[C@H]2C3)cc1.
What is the InChIKey of N-[4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanamide?
The InChIKey is FLSLIQQKXVUISL-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H23N5O2/c27-20(10-12-26-21(28)24-11-2-1-3-19(24)23-26)22-16-5-8-17(9-6-16)25-14-15-4-7-18(25)13-15/h1-3,5-6,8-9,11,15,18H,4,7,10,12-14H2,(H,22,27)/t15-,18-/m0/s1.
What are the key properties of N-[4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanamide?
N-[4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanamide has a molecular weight of 377.45 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanamide is sourced from PubChem (CID 100603239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).