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

C21H23ClF3N7O2 — CID 70826750

IUPAC(2S)-2-[2-[acetyl(methyl)amino]ethyl-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(=O)N(C)CCN(c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)[C@@H](C)C(=O)NCC(F)(F)F
InChIInChI=1S/C21H23ClF3N7O2/c1-12(20(34)29-11-21(23,24)25)32(7-6-31(3)13(2)33)17-4-5-26-19(30-17)16-10-28-18-15(16)8-14(22)9-27-18/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,27,28)(H,29,34)/t12-/m0/s1
InChIKeyUNKVMUICXRWZOB-LBPRGKRZSA-N
MW497.91 g/mol
LogP3.03
Rot. Bonds8

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

(2S)-2-[2-[acetyl(methyl)amino]ethyl-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 70826750) has the molecular formula C21H23ClF3N7O2 and a molecular weight of 497.91 g/mol. Its IUPAC name is (2S)-2-[2-[acetyl(methyl)amino]ethyl-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[2-[acetyl(methyl)amino]ethyl-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID70826750
Molecular FormulaC21H23ClF3N7O2
Molecular Weight497.91 g/mol
Exact Mass497.16
IUPAC Name(2S)-2-[2-[acetyl(methyl)amino]ethyl-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(=O)N(C)CCN(c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)[C@@H](C)C(=O)NCC(F)(F)F
InChIInChI=1S/C21H23ClF3N7O2/c1-12(20(34)29-11-21(23,24)25)32(7-6-31(3)13(2)33)17-4-5-26-19(30-17)16-10-28-18-15(16)8-14(22)9-27-18/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,27,28)(H,29,34)/t12-/m0/s1
InChIKeyUNKVMUICXRWZOB-LBPRGKRZSA-N
XLogP3.03
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.91
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[acetyl(methyl)amino]ethyl-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2S)-2-[2-[acetyl(methyl)amino]ethyl-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 70826750) is (2S)-2-[2-[acetyl(methyl)amino]ethyl-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2S)-2-[2-[acetyl(methyl)amino]ethyl-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2S)-2-[2-[acetyl(methyl)amino]ethyl-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is CC(=O)N(C)CCN(c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)[C@@H](C)C(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-2-[2-[acetyl(methyl)amino]ethyl-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is UNKVMUICXRWZOB-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H23ClF3N7O2/c1-12(20(34)29-11-21(23,24)25)32(7-6-31(3)13(2)33)17-4-5-26-19(30-17)16-10-28-18-15(16)8-14(22)9-27-18/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,27,28)(H,29,34)/t12-/m0/s1.
What are the key properties of (2S)-2-[2-[acetyl(methyl)amino]ethyl-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
(2S)-2-[2-[acetyl(methyl)amino]ethyl-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 497.91 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[acetyl(methyl)amino]ethyl-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 70826750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).