(2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide

C19H20ClF3N6O — CID 24885456

IUPAC(2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide
SMILESCC[C@H](C)[C@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C19H20ClF3N6O/c1-3-10(2)15(18(30)27-9-19(21,22)23)28-14-4-5-24-17(29-14)13-8-26-16-12(13)6-11(20)7-25-16/h4-8,10,15H,3,9H2,1-2H3,(H,25,26)(H,27,30)(H,24,28,29)/t10-,15-/m0/s1
InChIKeyPEPZIKSGBDPLCF-BONVTDFDSA-N
MW440.86 g/mol
LogP4.18
Rot. Bonds7

About (2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide

(2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide (PubChem CID 24885456) has the molecular formula C19H20ClF3N6O and a molecular weight of 440.86 g/mol. Its IUPAC name is (2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide
PubChem CID24885456
Molecular FormulaC19H20ClF3N6O
Molecular Weight440.86 g/mol
Exact Mass440.13
IUPAC Name(2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide
SMILESCC[C@H](C)[C@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C19H20ClF3N6O/c1-3-10(2)15(18(30)27-9-19(21,22)23)28-14-4-5-24-17(29-14)13-8-26-16-12(13)6-11(20)7-25-16/h4-8,10,15H,3,9H2,1-2H3,(H,25,26)(H,27,30)(H,24,28,29)/t10-,15-/m0/s1
InChIKeyPEPZIKSGBDPLCF-BONVTDFDSA-N
XLogP4.18
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide?
The IUPAC name of (2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide (CID 24885456) is (2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide.
What is the SMILES notation for (2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide?
The canonical SMILES for (2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide is CC[C@H](C)[C@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of (2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide?
The InChIKey is PEPZIKSGBDPLCF-BONVTDFDSA-N. The full InChI is InChI=1S/C19H20ClF3N6O/c1-3-10(2)15(18(30)27-9-19(21,22)23)28-14-4-5-24-17(29-14)13-8-26-16-12(13)6-11(20)7-25-16/h4-8,10,15H,3,9H2,1-2H3,(H,25,26)(H,27,30)(H,24,28,29)/t10-,15-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide?
(2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide has a molecular weight of 440.86 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide is sourced from PubChem (CID 24885456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).