(2S)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

C24H22F3N7O2 — CID 90114185

IUPAC(2S)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESC[C@H]1CN(c2ncnc3[nH]c(-c4ccncc4)cc23)CCN1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H22F3N7O2/c1-15-13-33(22-19-12-20(16-6-8-28-9-7-16)32-21(19)29-14-30-22)10-11-34(15)23(35)31-17-2-4-18(5-3-17)36-24(25,26)27/h2-9,12,14-15H,10-11,13H2,1H3,(H,31,35)(H,29,30,32)/t15-/m0/s1
InChIKeyKYDDDEMLDNLJJU-HNNXBMFYSA-N
MW497.48 g/mol
LogP4.66
Rot. Bonds4

About (2S)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

(2S)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (PubChem CID 90114185) has the molecular formula C24H22F3N7O2 and a molecular weight of 497.48 g/mol. Its IUPAC name is (2S)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
PubChem CID90114185
Molecular FormulaC24H22F3N7O2
Molecular Weight497.48 g/mol
Exact Mass497.18
IUPAC Name(2S)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESC[C@H]1CN(c2ncnc3[nH]c(-c4ccncc4)cc23)CCN1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H22F3N7O2/c1-15-13-33(22-19-12-20(16-6-8-28-9-7-16)32-21(19)29-14-30-22)10-11-34(15)23(35)31-17-2-4-18(5-3-17)36-24(25,26)27/h2-9,12,14-15H,10-11,13H2,1H3,(H,31,35)(H,29,30,32)/t15-/m0/s1
InChIKeyKYDDDEMLDNLJJU-HNNXBMFYSA-N
XLogP4.66
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of (2S)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (CID 90114185) is (2S)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for (2S)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for (2S)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is C[C@H]1CN(c2ncnc3[nH]c(-c4ccncc4)cc23)CCN1C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2S)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is KYDDDEMLDNLJJU-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H22F3N7O2/c1-15-13-33(22-19-12-20(16-6-8-28-9-7-16)32-21(19)29-14-30-22)10-11-34(15)23(35)31-17-2-4-18(5-3-17)36-24(25,26)27/h2-9,12,14-15H,10-11,13H2,1H3,(H,31,35)(H,29,30,32)/t15-/m0/s1.
What are the key properties of (2S)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
(2S)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 497.48 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 90114185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).