3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chloro-2-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide

C23H20ClF2N5O2 — CID 166596225

IUPAC3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chloro-2-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide
SMILESCc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCC[C@H](O)c1ccc(Cl)cc1F
InChIInChI=1S/C23H20ClF2N5O2/c1-12-2-4-15(13-7-9-31-19(10-13)29-23(27)30-31)21(26)20(12)22(33)28-8-6-18(32)16-5-3-14(24)11-17(16)25/h2-5,7,9-11,18,32H,6,8H2,1H3,(H2,27,30)(H,28,33)/t18-/m0/s1
InChIKeyMEIRWDCGNCYHGJ-SFHVURJKSA-N
MW471.90 g/mol
LogP4.07
Rot. Bonds6

About 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chloro-2-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chloro-2-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide (PubChem CID 166596225) has the molecular formula C23H20ClF2N5O2 and a molecular weight of 471.90 g/mol. Its IUPAC name is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chloro-2-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide.

Molecular Properties

Compound Name3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chloro-2-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide
PubChem CID166596225
Molecular FormulaC23H20ClF2N5O2
Molecular Weight471.90 g/mol
Exact Mass471.13
IUPAC Name3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chloro-2-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide
SMILESCc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCC[C@H](O)c1ccc(Cl)cc1F
InChIInChI=1S/C23H20ClF2N5O2/c1-12-2-4-15(13-7-9-31-19(10-13)29-23(27)30-31)21(26)20(12)22(33)28-8-6-18(32)16-5-3-14(24)11-17(16)25/h2-5,7,9-11,18,32H,6,8H2,1H3,(H2,27,30)(H,28,33)/t18-/m0/s1
InChIKeyMEIRWDCGNCYHGJ-SFHVURJKSA-N
XLogP4.07
TPSA105.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.90
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chloro-2-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chloro-2-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide?
The IUPAC name of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chloro-2-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide (CID 166596225) is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chloro-2-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide.
What is the SMILES notation for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chloro-2-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide?
The canonical SMILES for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chloro-2-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide is Cc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCC[C@H](O)c1ccc(Cl)cc1F.
What is the InChIKey of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chloro-2-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide?
The InChIKey is MEIRWDCGNCYHGJ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H20ClF2N5O2/c1-12-2-4-15(13-7-9-31-19(10-13)29-23(27)30-31)21(26)20(12)22(33)28-8-6-18(32)16-5-3-14(24)11-17(16)25/h2-5,7,9-11,18,32H,6,8H2,1H3,(H2,27,30)(H,28,33)/t18-/m0/s1.
What are the key properties of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chloro-2-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide?
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chloro-2-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide has a molecular weight of 471.90 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-3-(4-chloro-2-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide is sourced from PubChem (CID 166596225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).