(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide

C23H18ClF3N6O — CID 59422394

IUPAC(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1CCc2ccccc2N1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C23H18ClF3N6O/c24-14-9-15-16(11-30-20(15)29-10-14)21-28-8-7-19(32-21)33-17-4-2-1-3-13(17)5-6-18(33)22(34)31-12-23(25,26)27/h1-4,7-11,18H,5-6,12H2,(H,29,30)(H,31,34)/t18-/m1/s1
InChIKeyGGZIOQPDOVJFEW-GOSISDBHSA-N
MW486.89 g/mol
LogP4.80
Rot. Bonds4

About (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide

(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide (PubChem CID 59422394) has the molecular formula C23H18ClF3N6O and a molecular weight of 486.89 g/mol. Its IUPAC name is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide
PubChem CID59422394
Molecular FormulaC23H18ClF3N6O
Molecular Weight486.89 g/mol
Exact Mass486.12
IUPAC Name(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1CCc2ccccc2N1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C23H18ClF3N6O/c24-14-9-15-16(11-30-20(15)29-10-14)21-28-8-7-19(32-21)33-17-4-2-1-3-13(17)5-6-18(33)22(34)31-12-23(25,26)27/h1-4,7-11,18H,5-6,12H2,(H,29,30)(H,31,34)/t18-/m1/s1
InChIKeyGGZIOQPDOVJFEW-GOSISDBHSA-N
XLogP4.80
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.89
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide?
The IUPAC name of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide (CID 59422394) is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide.
What is the SMILES notation for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide?
The canonical SMILES for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide is O=C(NCC(F)(F)F)[C@H]1CCc2ccccc2N1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.
What is the InChIKey of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide?
The InChIKey is GGZIOQPDOVJFEW-GOSISDBHSA-N. The full InChI is InChI=1S/C23H18ClF3N6O/c24-14-9-15-16(11-30-20(15)29-10-14)21-28-8-7-19(32-21)33-17-4-2-1-3-13(17)5-6-18(33)22(34)31-12-23(25,26)27/h1-4,7-11,18H,5-6,12H2,(H,29,30)(H,31,34)/t18-/m1/s1.
What are the key properties of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide?
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide has a molecular weight of 486.89 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-2-carboxamide is sourced from PubChem (CID 59422394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).