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

C19H18ClF3N6O — CID 24888022

IUPAC(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESO=C(NCC(F)(F)F)[C@@H](CC1CC1)Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C19H18ClF3N6O/c20-11-6-12-13(8-26-16(12)25-7-11)17-24-4-3-15(29-17)28-14(5-10-1-2-10)18(30)27-9-19(21,22)23/h3-4,6-8,10,14H,1-2,5,9H2,(H,25,26)(H,27,30)(H,24,28,29)/t14-/m1/s1
InChIKeyXSWXNOLEETZJAE-CQSZACIVSA-N
MW438.84 g/mol
LogP3.93
Rot. Bonds7

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

(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 24888022) has the molecular formula C19H18ClF3N6O and a molecular weight of 438.84 g/mol. Its IUPAC name is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID24888022
Molecular FormulaC19H18ClF3N6O
Molecular Weight438.84 g/mol
Exact Mass438.12
IUPAC Name(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESO=C(NCC(F)(F)F)[C@@H](CC1CC1)Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C19H18ClF3N6O/c20-11-6-12-13(8-26-16(12)25-7-11)17-24-4-3-15(29-17)28-14(5-10-1-2-10)18(30)27-9-19(21,22)23/h3-4,6-8,10,14H,1-2,5,9H2,(H,25,26)(H,27,30)(H,24,28,29)/t14-/m1/s1
InChIKeyXSWXNOLEETZJAE-CQSZACIVSA-N
XLogP3.93
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.84
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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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)pyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide (CID 24888022) is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-cyclopropyl-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)pyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide is O=C(NCC(F)(F)F)[C@@H](CC1CC1)Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.
What is the InChIKey of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is XSWXNOLEETZJAE-CQSZACIVSA-N. The full InChI is InChI=1S/C19H18ClF3N6O/c20-11-6-12-13(8-26-16(12)25-7-11)17-24-4-3-15(29-17)28-14(5-10-1-2-10)18(30)27-9-19(21,22)23/h3-4,6-8,10,14H,1-2,5,9H2,(H,25,26)(H,27,30)(H,24,28,29)/t14-/m1/s1.
What are the key properties of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide?
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 438.84 g/mol, XLogP of 3.93, 7 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)pyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 24888022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).