6-[(3-oxopiperazin-1-yl)methyl]-2-[(1R,5S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide

C23H26F3N7O3 — CID 118182397

IUPAC6-[(3-oxopiperazin-1-yl)methyl]-2-[(1R,5S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(CN2CCNC(=O)C2)nc(N2[C@@H]3CC[C@H]2CC(Oc2ccc(C(F)(F)F)cn2)C3)n1
InChIInChI=1S/C23H26F3N7O3/c24-23(25,26)13-1-4-20(29-10-13)36-17-8-15-2-3-16(9-17)33(15)22-30-14(7-18(31-22)21(27)35)11-32-6-5-28-19(34)12-32/h1,4,7,10,15-17H,2-3,5-6,8-9,11-12H2,(H2,27,35)(H,28,34)/t15-,16+,17?
InChIKeyWGWHLCXLAAFEOM-SJPCQFCGSA-N
MW505.50 g/mol
LogP1.50
Rot. Bonds6

About 6-[(3-oxopiperazin-1-yl)methyl]-2-[(1R,5S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide

6-[(3-oxopiperazin-1-yl)methyl]-2-[(1R,5S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide (PubChem CID 118182397) has the molecular formula C23H26F3N7O3 and a molecular weight of 505.50 g/mol. Its IUPAC name is 6-[(3-oxopiperazin-1-yl)methyl]-2-[(1R,5S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(3-oxopiperazin-1-yl)methyl]-2-[(1R,5S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide
PubChem CID118182397
Molecular FormulaC23H26F3N7O3
Molecular Weight505.50 g/mol
Exact Mass505.20
IUPAC Name6-[(3-oxopiperazin-1-yl)methyl]-2-[(1R,5S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(CN2CCNC(=O)C2)nc(N2[C@@H]3CC[C@H]2CC(Oc2ccc(C(F)(F)F)cn2)C3)n1
InChIInChI=1S/C23H26F3N7O3/c24-23(25,26)13-1-4-20(29-10-13)36-17-8-15-2-3-16(9-17)33(15)22-30-14(7-18(31-22)21(27)35)11-32-6-5-28-19(34)12-32/h1,4,7,10,15-17H,2-3,5-6,8-9,11-12H2,(H2,27,35)(H,28,34)/t15-,16+,17?
InChIKeyWGWHLCXLAAFEOM-SJPCQFCGSA-N
XLogP1.50
TPSA126.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[(3-oxopiperazin-1-yl)methyl]-2-[(1R,5S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-oxopiperazin-1-yl)methyl]-2-[(1R,5S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(3-oxopiperazin-1-yl)methyl]-2-[(1R,5S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide (CID 118182397) is 6-[(3-oxopiperazin-1-yl)methyl]-2-[(1R,5S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(3-oxopiperazin-1-yl)methyl]-2-[(1R,5S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(3-oxopiperazin-1-yl)methyl]-2-[(1R,5S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide is NC(=O)c1cc(CN2CCNC(=O)C2)nc(N2[C@@H]3CC[C@H]2CC(Oc2ccc(C(F)(F)F)cn2)C3)n1.
What is the InChIKey of 6-[(3-oxopiperazin-1-yl)methyl]-2-[(1R,5S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide?
The InChIKey is WGWHLCXLAAFEOM-SJPCQFCGSA-N. The full InChI is InChI=1S/C23H26F3N7O3/c24-23(25,26)13-1-4-20(29-10-13)36-17-8-15-2-3-16(9-17)33(15)22-30-14(7-18(31-22)21(27)35)11-32-6-5-28-19(34)12-32/h1,4,7,10,15-17H,2-3,5-6,8-9,11-12H2,(H2,27,35)(H,28,34)/t15-,16+,17?.
What are the key properties of 6-[(3-oxopiperazin-1-yl)methyl]-2-[(1R,5S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide?
6-[(3-oxopiperazin-1-yl)methyl]-2-[(1R,5S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide has a molecular weight of 505.50 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-oxopiperazin-1-yl)methyl]-2-[(1R,5S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 118182397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).