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

C19H19ClF3N7O3S — CID 24886363

IUPAC(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCS(=O)(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C19H19ClF3N7O3S/c1-34(32,33)29-4-5-30(14(9-29)18(31)27-10-19(21,22)23)15-2-3-24-17(28-15)13-8-26-16-12(13)6-11(20)7-25-16/h2-3,6-8,14H,4-5,9-10H2,1H3,(H,25,26)(H,27,31)/t14-/m0/s1
InChIKeyIVMYTWITQQZKRR-AWEZNQCLSA-N
MW517.92 g/mol
LogP1.80
Rot. Bonds5

About (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-methylsulfonyl-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-methylsulfonyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 24886363) has the molecular formula C19H19ClF3N7O3S and a molecular weight of 517.92 g/mol. Its IUPAC name is (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-methylsulfonyl-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-methylsulfonyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID24886363
Molecular FormulaC19H19ClF3N7O3S
Molecular Weight517.92 g/mol
Exact Mass517.09
IUPAC Name(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCS(=O)(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C19H19ClF3N7O3S/c1-34(32,33)29-4-5-30(14(9-29)18(31)27-10-19(21,22)23)15-2-3-24-17(28-15)13-8-26-16-12(13)6-11(20)7-25-16/h2-3,6-8,14H,4-5,9-10H2,1H3,(H,25,26)(H,27,31)/t14-/m0/s1
InChIKeyIVMYTWITQQZKRR-AWEZNQCLSA-N
XLogP1.80
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.92
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-4-methylsulfonyl-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-methylsulfonyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 24886363) is (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CS(=O)(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is IVMYTWITQQZKRR-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19ClF3N7O3S/c1-34(32,33)29-4-5-30(14(9-29)18(31)27-10-19(21,22)23)15-2-3-24-17(28-15)13-8-26-16-12(13)6-11(20)7-25-16/h2-3,6-8,14H,4-5,9-10H2,1H3,(H,25,26)(H,27,31)/t14-/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-methylsulfonyl-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-methylsulfonyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 517.92 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-methylsulfonyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 24886363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).