8-chloro-N-methyl-N-[3-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C22H18ClF3N6O2S — CID 156537070

IUPAC8-chloro-N-methyl-N-[3-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(C2=CCN(S(=O)(=O)C(F)(F)F)CC2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C22H18ClF3N6O2S/c1-30(20-18-6-5-16(23)12-19(18)32-13-27-29-21(32)28-20)17-4-2-3-15(11-17)14-7-9-31(10-8-14)35(33,34)22(24,25)26/h2-7,11-13H,8-10H2,1H3
InChIKeyYYHAGUSINQDCEM-UHFFFAOYSA-N
MW522.94 g/mol
LogP4.64
Rot. Bonds4

About 8-chloro-N-methyl-N-[3-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-chloro-N-methyl-N-[3-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156537070) has the molecular formula C22H18ClF3N6O2S and a molecular weight of 522.94 g/mol. Its IUPAC name is 8-chloro-N-methyl-N-[3-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-methyl-N-[3-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156537070
Molecular FormulaC22H18ClF3N6O2S
Molecular Weight522.94 g/mol
Exact Mass522.09
IUPAC Name8-chloro-N-methyl-N-[3-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(C2=CCN(S(=O)(=O)C(F)(F)F)CC2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C22H18ClF3N6O2S/c1-30(20-18-6-5-16(23)12-19(18)32-13-27-29-21(32)28-20)17-4-2-3-15(11-17)14-7-9-31(10-8-14)35(33,34)22(24,25)26/h2-7,11-13H,8-10H2,1H3
InChIKeyYYHAGUSINQDCEM-UHFFFAOYSA-N
XLogP4.64
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.94
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-methyl-N-[3-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-methyl-N-[3-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156537070) is 8-chloro-N-methyl-N-[3-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-methyl-N-[3-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-methyl-N-[3-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cccc(C2=CCN(S(=O)(=O)C(F)(F)F)CC2)c1)c1nc2nncn2c2cc(Cl)ccc12.
What is the InChIKey of 8-chloro-N-methyl-N-[3-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is YYHAGUSINQDCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N6O2S/c1-30(20-18-6-5-16(23)12-19(18)32-13-27-29-21(32)28-20)17-4-2-3-15(11-17)14-7-9-31(10-8-14)35(33,34)22(24,25)26/h2-7,11-13H,8-10H2,1H3.
What are the key properties of 8-chloro-N-methyl-N-[3-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-N-methyl-N-[3-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 522.94 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-methyl-N-[3-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156537070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).