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

C18H17ClF3N7O — CID 24884846

IUPAC(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1CNCCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C18H17ClF3N7O/c19-10-5-11-12(7-26-15(11)25-6-10)16-24-2-1-14(28-16)29-4-3-23-8-13(29)17(30)27-9-18(20,21)22/h1-2,5-7,13,23H,3-4,8-9H2,(H,25,26)(H,27,30)/t13-/m0/s1
InChIKeyVMJMIFTVWOTHPL-ZDUSSCGKSA-N
MW439.83 g/mol
LogP2.13
Rot. Bonds4

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

(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 24884846) has the molecular formula C18H17ClF3N7O and a molecular weight of 439.83 g/mol. Its IUPAC name is (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-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]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID24884846
Molecular FormulaC18H17ClF3N7O
Molecular Weight439.83 g/mol
Exact Mass439.11
IUPAC Name(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1CNCCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C18H17ClF3N7O/c19-10-5-11-12(7-26-15(11)25-6-10)16-24-2-1-14(28-16)29-4-3-23-8-13(29)17(30)27-9-18(20,21)22/h1-2,5-7,13,23H,3-4,8-9H2,(H,25,26)(H,27,30)/t13-/m0/s1
InChIKeyVMJMIFTVWOTHPL-ZDUSSCGKSA-N
XLogP2.13
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.83
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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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]-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]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 24884846) is (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-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]-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]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is O=C(NCC(F)(F)F)[C@@H]1CNCCN1c1ccnc(-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]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is VMJMIFTVWOTHPL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17ClF3N7O/c19-10-5-11-12(7-26-15(11)25-6-10)16-24-2-1-14(28-16)29-4-3-23-8-13(29)17(30)27-9-18(20,21)22/h1-2,5-7,13,23H,3-4,8-9H2,(H,25,26)(H,27,30)/t13-/m0/s1.
What are the key properties of (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 439.83 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 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]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 24884846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).