methyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate

C20H19ClF3N7O3 — CID 24885885

IUPACmethyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C20H19ClF3N7O3/c1-34-19(33)30-4-5-31(14(9-30)18(32)28-10-20(22,23)24)15-2-3-25-17(29-15)13-8-27-16-12(13)6-11(21)7-26-16/h2-3,6-8,14H,4-5,9-10H2,1H3,(H,26,27)(H,28,32)/t14-/m0/s1
InChIKeyCODKJRSBKIQRJN-AWEZNQCLSA-N
MW497.87 g/mol
LogP2.61
Rot. Bonds4

About methyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate

methyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (PubChem CID 24885885) has the molecular formula C20H19ClF3N7O3 and a molecular weight of 497.87 g/mol. Its IUPAC name is methyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
PubChem CID24885885
Molecular FormulaC20H19ClF3N7O3
Molecular Weight497.87 g/mol
Exact Mass497.12
IUPAC Namemethyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C20H19ClF3N7O3/c1-34-19(33)30-4-5-31(14(9-30)18(32)28-10-20(22,23)24)15-2-3-25-17(29-15)13-8-27-16-12(13)6-11(21)7-26-16/h2-3,6-8,14H,4-5,9-10H2,1H3,(H,26,27)(H,28,32)/t14-/m0/s1
InChIKeyCODKJRSBKIQRJN-AWEZNQCLSA-N
XLogP2.61
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.87
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The IUPAC name of methyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (CID 24885885) is methyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for methyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is COC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of methyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The InChIKey is CODKJRSBKIQRJN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19ClF3N7O3/c1-34-19(33)30-4-5-31(14(9-30)18(32)28-10-20(22,23)24)15-2-3-25-17(29-15)13-8-27-16-12(13)6-11(21)7-26-16/h2-3,6-8,14H,4-5,9-10H2,1H3,(H,26,27)(H,28,32)/t14-/m0/s1.
What are the key properties of methyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
methyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 497.87 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 24885885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).