(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

C20H16ClF3N6O — CID 24887348

IUPAC(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12)C(=O)NCC(F)(F)F
InChIInChI=1S/C20H16ClF3N6O/c1-10(19(31)27-9-20(22,23)24)28-17-12-4-2-3-5-15(12)29-18(30-17)14-8-26-16-13(14)6-11(21)7-25-16/h2-8,10H,9H2,1H3,(H,25,26)(H,27,31)(H,28,29,30)/t10-/m1/s1
InChIKeyPCJSURBVHVQZII-SNVBAGLBSA-N
MW448.84 g/mol
LogP4.31
Rot. Bonds5

About (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 24887348) has the molecular formula C20H16ClF3N6O and a molecular weight of 448.84 g/mol. Its IUPAC name is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID24887348
Molecular FormulaC20H16ClF3N6O
Molecular Weight448.84 g/mol
Exact Mass448.10
IUPAC Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12)C(=O)NCC(F)(F)F
InChIInChI=1S/C20H16ClF3N6O/c1-10(19(31)27-9-20(22,23)24)28-17-12-4-2-3-5-15(12)29-18(30-17)14-8-26-16-13(14)6-11(21)7-25-16/h2-8,10H,9H2,1H3,(H,25,26)(H,27,31)(H,28,29,30)/t10-/m1/s1
InChIKeyPCJSURBVHVQZII-SNVBAGLBSA-N
XLogP4.31
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.84
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 24887348) is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is C[C@@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12)C(=O)NCC(F)(F)F.
What is the InChIKey of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is PCJSURBVHVQZII-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H16ClF3N6O/c1-10(19(31)27-9-20(22,23)24)28-17-12-4-2-3-5-15(12)29-18(30-17)14-8-26-16-13(14)6-11(21)7-25-16/h2-8,10H,9H2,1H3,(H,25,26)(H,27,31)(H,28,29,30)/t10-/m1/s1.
What are the key properties of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 448.84 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 24887348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).