8-chloro-7-[1-(1-ethoxyethyl)pyrazol-4-yl]-N-[(3S,4S)-3-fluorooxan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C18H22ClFN6O2 — CID 168799307

IUPAC8-chloro-7-[1-(1-ethoxyethyl)pyrazol-4-yl]-N-[(3S,4S)-3-fluorooxan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCCOC(C)n1cc(-c2ccn3nc(N[C@H]4CCOC[C@H]4F)nc3c2Cl)cn1
InChIInChI=1S/C18H22ClFN6O2/c1-3-28-11(2)26-9-12(8-21-26)13-4-6-25-17(16(13)19)23-18(24-25)22-15-5-7-27-10-14(15)20/h4,6,8-9,11,14-15H,3,5,7,10H2,1-2H3,(H,22,24)/t11?,14-,15+/m1/s1
InChIKeyDHCIIHSTSAQSHI-JBAPVGOWSA-N
MW408.87 g/mol
LogP3.34
Rot. Bonds6

About 8-chloro-7-[1-(1-ethoxyethyl)pyrazol-4-yl]-N-[(3S,4S)-3-fluorooxan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

8-chloro-7-[1-(1-ethoxyethyl)pyrazol-4-yl]-N-[(3S,4S)-3-fluorooxan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 168799307) has the molecular formula C18H22ClFN6O2 and a molecular weight of 408.87 g/mol. Its IUPAC name is 8-chloro-7-[1-(1-ethoxyethyl)pyrazol-4-yl]-N-[(3S,4S)-3-fluorooxan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name8-chloro-7-[1-(1-ethoxyethyl)pyrazol-4-yl]-N-[(3S,4S)-3-fluorooxan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID168799307
Molecular FormulaC18H22ClFN6O2
Molecular Weight408.87 g/mol
Exact Mass408.15
IUPAC Name8-chloro-7-[1-(1-ethoxyethyl)pyrazol-4-yl]-N-[(3S,4S)-3-fluorooxan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCCOC(C)n1cc(-c2ccn3nc(N[C@H]4CCOC[C@H]4F)nc3c2Cl)cn1
InChIInChI=1S/C18H22ClFN6O2/c1-3-28-11(2)26-9-12(8-21-26)13-4-6-25-17(16(13)19)23-18(24-25)22-15-5-7-27-10-14(15)20/h4,6,8-9,11,14-15H,3,5,7,10H2,1-2H3,(H,22,24)/t11?,14-,15+/m1/s1
InChIKeyDHCIIHSTSAQSHI-JBAPVGOWSA-N
XLogP3.34
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.87
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-[1-(1-ethoxyethyl)pyrazol-4-yl]-N-[(3S,4S)-3-fluorooxan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 8-chloro-7-[1-(1-ethoxyethyl)pyrazol-4-yl]-N-[(3S,4S)-3-fluorooxan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 168799307) is 8-chloro-7-[1-(1-ethoxyethyl)pyrazol-4-yl]-N-[(3S,4S)-3-fluorooxan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 8-chloro-7-[1-(1-ethoxyethyl)pyrazol-4-yl]-N-[(3S,4S)-3-fluorooxan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 8-chloro-7-[1-(1-ethoxyethyl)pyrazol-4-yl]-N-[(3S,4S)-3-fluorooxan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is CCOC(C)n1cc(-c2ccn3nc(N[C@H]4CCOC[C@H]4F)nc3c2Cl)cn1.
What is the InChIKey of 8-chloro-7-[1-(1-ethoxyethyl)pyrazol-4-yl]-N-[(3S,4S)-3-fluorooxan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is DHCIIHSTSAQSHI-JBAPVGOWSA-N. The full InChI is InChI=1S/C18H22ClFN6O2/c1-3-28-11(2)26-9-12(8-21-26)13-4-6-25-17(16(13)19)23-18(24-25)22-15-5-7-27-10-14(15)20/h4,6,8-9,11,14-15H,3,5,7,10H2,1-2H3,(H,22,24)/t11?,14-,15+/m1/s1.
What are the key properties of 8-chloro-7-[1-(1-ethoxyethyl)pyrazol-4-yl]-N-[(3S,4S)-3-fluorooxan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
8-chloro-7-[1-(1-ethoxyethyl)pyrazol-4-yl]-N-[(3S,4S)-3-fluorooxan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 408.87 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-[1-(1-ethoxyethyl)pyrazol-4-yl]-N-[(3S,4S)-3-fluorooxan-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 168799307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).