(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(cyclobutanecarbonyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C23H23ClF3N7O2 — CID 59422168

IUPAC(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(cyclobutanecarbonyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1CN(C(=O)C2CCC2)CCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C23H23ClF3N7O2/c24-14-8-15-16(10-30-19(15)29-9-14)20-28-5-4-18(32-20)34-7-6-33(22(36)13-2-1-3-13)11-17(34)21(35)31-12-23(25,26)27/h4-5,8-10,13,17H,1-3,6-7,11-12H2,(H,29,30)(H,31,35)/t17-/m0/s1
InChIKeyQEJKWTBVNMFEPL-KRWDZBQOSA-N
MW521.93 g/mol
LogP3.17
Rot. Bonds5

About (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(cyclobutanecarbonyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(cyclobutanecarbonyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 59422168) has the molecular formula C23H23ClF3N7O2 and a molecular weight of 521.93 g/mol. Its IUPAC name is (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(cyclobutanecarbonyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(cyclobutanecarbonyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID59422168
Molecular FormulaC23H23ClF3N7O2
Molecular Weight521.93 g/mol
Exact Mass521.16
IUPAC Name(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(cyclobutanecarbonyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1CN(C(=O)C2CCC2)CCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C23H23ClF3N7O2/c24-14-8-15-16(10-30-19(15)29-9-14)20-28-5-4-18(32-20)34-7-6-33(22(36)13-2-1-3-13)11-17(34)21(35)31-12-23(25,26)27/h4-5,8-10,13,17H,1-3,6-7,11-12H2,(H,29,30)(H,31,35)/t17-/m0/s1
InChIKeyQEJKWTBVNMFEPL-KRWDZBQOSA-N
XLogP3.17
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.93
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(cyclobutanecarbonyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide 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)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(cyclobutanecarbonyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(cyclobutanecarbonyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 59422168) is (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(cyclobutanecarbonyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(cyclobutanecarbonyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(cyclobutanecarbonyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is O=C(NCC(F)(F)F)[C@@H]1CN(C(=O)C2CCC2)CCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.
What is the InChIKey of (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(cyclobutanecarbonyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is QEJKWTBVNMFEPL-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23ClF3N7O2/c24-14-8-15-16(10-30-19(15)29-9-14)20-28-5-4-18(32-20)34-7-6-33(22(36)13-2-1-3-13)11-17(34)21(35)31-12-23(25,26)27/h4-5,8-10,13,17H,1-3,6-7,11-12H2,(H,29,30)(H,31,35)/t17-/m0/s1.
What are the key properties of (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(cyclobutanecarbonyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(cyclobutanecarbonyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 521.93 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(cyclobutanecarbonyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 59422168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).