7-[2-chloro-6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

C29H25ClF3N5O2 — CID 171902873

IUPAC7-[2-chloro-6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCc1nn(CC(F)(F)F)cc1-c1cccc(Cl)c1C1CCC2C(=O)N(c3cncc4ccccc34)C(=O)NC2C1
InChIInChI=1S/C29H25ClF3N5O2/c1-16-22(14-37(36-16)15-29(31,32)33)20-7-4-8-23(30)26(20)17-9-10-21-24(11-17)35-28(40)38(27(21)39)25-13-34-12-18-5-2-3-6-19(18)25/h2-8,12-14,17,21,24H,9-11,15H2,1H3,(H,35,40)
InChIKeyMTEJDSBKVALCFY-UHFFFAOYSA-N
MW568.00 g/mol
LogP6.63
Rot. Bonds4

About 7-[2-chloro-6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

7-[2-chloro-6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171902873) has the molecular formula C29H25ClF3N5O2 and a molecular weight of 568.00 g/mol. Its IUPAC name is 7-[2-chloro-6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-[2-chloro-6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171902873
Molecular FormulaC29H25ClF3N5O2
Molecular Weight568.00 g/mol
Exact Mass567.16
IUPAC Name7-[2-chloro-6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCc1nn(CC(F)(F)F)cc1-c1cccc(Cl)c1C1CCC2C(=O)N(c3cncc4ccccc34)C(=O)NC2C1
InChIInChI=1S/C29H25ClF3N5O2/c1-16-22(14-37(36-16)15-29(31,32)33)20-7-4-8-23(30)26(20)17-9-10-21-24(11-17)35-28(40)38(27(21)39)25-13-34-12-18-5-2-3-6-19(18)25/h2-8,12-14,17,21,24H,9-11,15H2,1H3,(H,35,40)
InChIKeyMTEJDSBKVALCFY-UHFFFAOYSA-N
XLogP6.63
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.00
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[2-chloro-6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 7-[2-chloro-6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171902873) is 7-[2-chloro-6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-[2-chloro-6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-[2-chloro-6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is Cc1nn(CC(F)(F)F)cc1-c1cccc(Cl)c1C1CCC2C(=O)N(c3cncc4ccccc34)C(=O)NC2C1.
What is the InChIKey of 7-[2-chloro-6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is MTEJDSBKVALCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3N5O2/c1-16-22(14-37(36-16)15-29(31,32)33)20-7-4-8-23(30)26(20)17-9-10-21-24(11-17)35-28(40)38(27(21)39)25-13-34-12-18-5-2-3-6-19(18)25/h2-8,12-14,17,21,24H,9-11,15H2,1H3,(H,35,40).
What are the key properties of 7-[2-chloro-6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
7-[2-chloro-6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 568.00 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 171902873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).