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

C22H18F4N6O2 — CID 166595890

IUPAC3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide
SMILESCc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCC(F)(F)[C@@H](O)c1ccc(F)cn1
InChIInChI=1S/C22H18F4N6O2/c1-11-2-4-14(12-6-7-32-16(8-12)30-21(27)31-32)18(24)17(11)20(34)29-10-22(25,26)19(33)15-5-3-13(23)9-28-15/h2-9,19,33H,10H2,1H3,(H2,27,31)(H,29,34)/t19-/m0/s1
InChIKeyIKYVVXPGERUFKR-IBGZPJMESA-N
MW474.42 g/mol
LogP3.06
Rot. Bonds6

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

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide (PubChem CID 166595890) has the molecular formula C22H18F4N6O2 and a molecular weight of 474.42 g/mol. Its IUPAC name is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide.

Molecular Properties

Compound Name3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide
PubChem CID166595890
Molecular FormulaC22H18F4N6O2
Molecular Weight474.42 g/mol
Exact Mass474.14
IUPAC Name3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide
SMILESCc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCC(F)(F)[C@@H](O)c1ccc(F)cn1
InChIInChI=1S/C22H18F4N6O2/c1-11-2-4-14(12-6-7-32-16(8-12)30-21(27)31-32)18(24)17(11)20(34)29-10-22(25,26)19(33)15-5-3-13(23)9-28-15/h2-9,19,33H,10H2,1H3,(H2,27,31)(H,29,34)/t19-/m0/s1
InChIKeyIKYVVXPGERUFKR-IBGZPJMESA-N
XLogP3.06
TPSA118.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(5-fluoro-2-pyridinyl)-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)-2,2-difluoro-3-(5-fluoro-2-pyridinyl)-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)-2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide (CID 166595890) is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(5-fluoro-2-pyridinyl)-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)-2,2-difluoro-3-(5-fluoro-2-pyridinyl)-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)-2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide is Cc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCC(F)(F)[C@@H](O)c1ccc(F)cn1.
What is the InChIKey of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide?
The InChIKey is IKYVVXPGERUFKR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H18F4N6O2/c1-11-2-4-14(12-6-7-32-16(8-12)30-21(27)31-32)18(24)17(11)20(34)29-10-22(25,26)19(33)15-5-3-13(23)9-28-15/h2-9,19,33H,10H2,1H3,(H2,27,31)(H,29,34)/t19-/m0/s1.
What are the key properties of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide?
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide has a molecular weight of 474.42 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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)-2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide is sourced from PubChem (CID 166595890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).