6-chloro-8-(3,4-difluorophenyl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C22H17ClF5N7 — CID 58397855

IUPAC6-chloro-8-(3,4-difluorophenyl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESFc1ccc(-c2cc(Cl)cn3nc(NC4CCN(c5cc(C(F)(F)F)ncn5)CC4)nc23)cc1F
InChIInChI=1S/C22H17ClF5N7/c23-13-8-15(12-1-2-16(24)17(25)7-12)20-32-21(33-35(20)10-13)31-14-3-5-34(6-4-14)19-9-18(22(26,27)28)29-11-30-19/h1-2,7-11,14H,3-6H2,(H,31,33)
InChIKeyVVLBOPMOZQHUKD-UHFFFAOYSA-N
MW509.87 g/mol
LogP5.22
Rot. Bonds4

About 6-chloro-8-(3,4-difluorophenyl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

6-chloro-8-(3,4-difluorophenyl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 58397855) has the molecular formula C22H17ClF5N7 and a molecular weight of 509.87 g/mol. Its IUPAC name is 6-chloro-8-(3,4-difluorophenyl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name6-chloro-8-(3,4-difluorophenyl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID58397855
Molecular FormulaC22H17ClF5N7
Molecular Weight509.87 g/mol
Exact Mass509.12
IUPAC Name6-chloro-8-(3,4-difluorophenyl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESFc1ccc(-c2cc(Cl)cn3nc(NC4CCN(c5cc(C(F)(F)F)ncn5)CC4)nc23)cc1F
InChIInChI=1S/C22H17ClF5N7/c23-13-8-15(12-1-2-16(24)17(25)7-12)20-32-21(33-35(20)10-13)31-14-3-5-34(6-4-14)19-9-18(22(26,27)28)29-11-30-19/h1-2,7-11,14H,3-6H2,(H,31,33)
InChIKeyVVLBOPMOZQHUKD-UHFFFAOYSA-N
XLogP5.22
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.87
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-chloro-8-(3,4-difluorophenyl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-(3,4-difluorophenyl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 6-chloro-8-(3,4-difluorophenyl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 58397855) is 6-chloro-8-(3,4-difluorophenyl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 6-chloro-8-(3,4-difluorophenyl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 6-chloro-8-(3,4-difluorophenyl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is Fc1ccc(-c2cc(Cl)cn3nc(NC4CCN(c5cc(C(F)(F)F)ncn5)CC4)nc23)cc1F.
What is the InChIKey of 6-chloro-8-(3,4-difluorophenyl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is VVLBOPMOZQHUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF5N7/c23-13-8-15(12-1-2-16(24)17(25)7-12)20-32-21(33-35(20)10-13)31-14-3-5-34(6-4-14)19-9-18(22(26,27)28)29-11-30-19/h1-2,7-11,14H,3-6H2,(H,31,33).
What are the key properties of 6-chloro-8-(3,4-difluorophenyl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
6-chloro-8-(3,4-difluorophenyl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 509.87 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-(3,4-difluorophenyl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 58397855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).