(1R,9S)-N-(3,3-difluorocyclobutyl)-11-(2-methylpyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

C21H23F2N5O2 — CID 172665337

IUPAC(1R,9S)-N-(3,3-difluorocyclobutyl)-11-(2-methylpyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
SMILESCc1nccc(N2C[C@@H]3C[C@H](C2)c2ccc(C(=O)NC4CC(F)(F)C4)c(=O)n2C3)n1
InChIInChI=1S/C21H23F2N5O2/c1-12-24-5-4-18(25-12)27-9-13-6-14(11-27)17-3-2-16(20(30)28(17)10-13)19(29)26-15-7-21(22,23)8-15/h2-5,13-15H,6-11H2,1H3,(H,26,29)/t13-,14+/m0/s1
InChIKeyQZIVKEPHQCAJFM-UONOGXRCSA-N
MW415.44 g/mol
LogP2.10
Rot. Bonds3

About (1R,9S)-N-(3,3-difluorocyclobutyl)-11-(2-methylpyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

(1R,9S)-N-(3,3-difluorocyclobutyl)-11-(2-methylpyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (PubChem CID 172665337) has the molecular formula C21H23F2N5O2 and a molecular weight of 415.44 g/mol. Its IUPAC name is (1R,9S)-N-(3,3-difluorocyclobutyl)-11-(2-methylpyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.

Molecular Properties

Compound Name(1R,9S)-N-(3,3-difluorocyclobutyl)-11-(2-methylpyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
PubChem CID172665337
Molecular FormulaC21H23F2N5O2
Molecular Weight415.44 g/mol
Exact Mass415.18
IUPAC Name(1R,9S)-N-(3,3-difluorocyclobutyl)-11-(2-methylpyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
SMILESCc1nccc(N2C[C@@H]3C[C@H](C2)c2ccc(C(=O)NC4CC(F)(F)C4)c(=O)n2C3)n1
InChIInChI=1S/C21H23F2N5O2/c1-12-24-5-4-18(25-12)27-9-13-6-14(11-27)17-3-2-16(20(30)28(17)10-13)19(29)26-15-7-21(22,23)8-15/h2-5,13-15H,6-11H2,1H3,(H,26,29)/t13-,14+/m0/s1
InChIKeyQZIVKEPHQCAJFM-UONOGXRCSA-N
XLogP2.10
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1-(2-((1-acetylpiperidin-4-yl)amino)-5-fluoropyrimidin-4-yl)piperidin-3-yl)pyridin-2(1H)-one
CID 172591775
5-(1-(2-((1-acetylpiperidin-4-yl)amino)-5-fluoropyrimidin-4-yl)piperidin-3-yl)pyridin-2(1H)-one
CID 172592633
(1R,9R)-6-oxo-N-propan-2-yl-3-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 7687055
5-[[4-[6-(2,2-difluoroacetyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-ethyl-2-methylcyclohepta-1,4,6-triene-1-carboxamide
CID 132174628
cobalt(2+);ethane;5-phenyl-3-[[2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1H-pyridin-2-one
CID 169200689
3-[1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidin-3-yl]-1H-pyridin-2-one
CID 172590393
N-(1-methyl-2-oxo-8,8a-dihydroquinolin-5-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 162580611
6-[4-[Methyl(piperidin-4-yl)amino]pyrimidin-2-yl]-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one;2,2,2-trifluoroacetic acid
CID 167914161
N-{[(1R,8R,9S)-11-(5-fluoro-4-pyrimidinyl)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-8-yl]methyl}cyclobutanecarboxamide
CID 168060159
N-{[(1R,8R,9S)-11-(5-fluoro-2-pyrimidinyl)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-8-yl]methyl}-3-methoxypropanamide
CID 168464227
N-{[(1R,8R,9S)-11-(5-fluoro-2-pyrimidinyl)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-8-yl]methyl}acetamide
CID 168466433
2-(dimethylamino)-N-{[(1R,8R,9S)-11-(5-fluoro-2-pyrimidinyl)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-8-yl]methyl}acetamide
CID 168472418

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-N-(3,3-difluorocyclobutyl)-11-(2-methylpyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The IUPAC name of (1R,9S)-N-(3,3-difluorocyclobutyl)-11-(2-methylpyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (CID 172665337) is (1R,9S)-N-(3,3-difluorocyclobutyl)-11-(2-methylpyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.
What is the SMILES notation for (1R,9S)-N-(3,3-difluorocyclobutyl)-11-(2-methylpyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The canonical SMILES for (1R,9S)-N-(3,3-difluorocyclobutyl)-11-(2-methylpyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is Cc1nccc(N2C[C@@H]3C[C@H](C2)c2ccc(C(=O)NC4CC(F)(F)C4)c(=O)n2C3)n1.
What is the InChIKey of (1R,9S)-N-(3,3-difluorocyclobutyl)-11-(2-methylpyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The InChIKey is QZIVKEPHQCAJFM-UONOGXRCSA-N. The full InChI is InChI=1S/C21H23F2N5O2/c1-12-24-5-4-18(25-12)27-9-13-6-14(11-27)17-3-2-16(20(30)28(17)10-13)19(29)26-15-7-21(22,23)8-15/h2-5,13-15H,6-11H2,1H3,(H,26,29)/t13-,14+/m0/s1.
What are the key properties of (1R,9S)-N-(3,3-difluorocyclobutyl)-11-(2-methylpyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
(1R,9S)-N-(3,3-difluorocyclobutyl)-11-(2-methylpyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide has a molecular weight of 415.44 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-N-(3,3-difluorocyclobutyl)-11-(2-methylpyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is sourced from PubChem (CID 172665337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).