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

C24H22F3N7O2 — CID 90114564

IUPAC4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESCc1ccc(-c2cc3c(N4CCN(C(=O)Nc5ccc(OC(F)(F)F)cc5)CC4)ncnc3[nH]2)cn1
InChIInChI=1S/C24H22F3N7O2/c1-15-2-3-16(13-28-15)20-12-19-21(32-20)29-14-30-22(19)33-8-10-34(11-9-33)23(35)31-17-4-6-18(7-5-17)36-24(25,26)27/h2-7,12-14H,8-11H2,1H3,(H,31,35)(H,29,30,32)
InChIKeyKJKJKBPHSJGKFN-UHFFFAOYSA-N
MW497.48 g/mol
LogP4.58
Rot. Bonds4

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

4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (PubChem CID 90114564) has the molecular formula C24H22F3N7O2 and a molecular weight of 497.48 g/mol. Its IUPAC name is 4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
PubChem CID90114564
Molecular FormulaC24H22F3N7O2
Molecular Weight497.48 g/mol
Exact Mass497.18
IUPAC Name4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESCc1ccc(-c2cc3c(N4CCN(C(=O)Nc5ccc(OC(F)(F)F)cc5)CC4)ncnc3[nH]2)cn1
InChIInChI=1S/C24H22F3N7O2/c1-15-2-3-16(13-28-15)20-12-19-21(32-20)29-14-30-22(19)33-8-10-34(11-9-33)23(35)31-17-4-6-18(7-5-17)36-24(25,26)27/h2-7,12-14H,8-11H2,1H3,(H,31,35)(H,29,30,32)
InChIKeyKJKJKBPHSJGKFN-UHFFFAOYSA-N
XLogP4.58
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 ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-(3-methylbutyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
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N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-2-oxo-1-(pyridin-2-yl)-1,2-dihydropyridine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (CID 90114564) is 4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is Cc1ccc(-c2cc3c(N4CCN(C(=O)Nc5ccc(OC(F)(F)F)cc5)CC4)ncnc3[nH]2)cn1.
What is the InChIKey of 4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is KJKJKBPHSJGKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O2/c1-15-2-3-16(13-28-15)20-12-19-21(32-20)29-14-30-22(19)33-8-10-34(11-9-33)23(35)31-17-4-6-18(7-5-17)36-24(25,26)27/h2-7,12-14H,8-11H2,1H3,(H,31,35)(H,29,30,32).
What are the key properties of 4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
4-[6-(6-methyl-3-pyridinyl)-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 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 90114564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).