11-chloro-N-[4-(difluoromethyl)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-6-oxo-1H-pyridin-2-yl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C23H23ClF2N6O3 — CID 164600185

IUPAC11-chloro-N-[4-(difluoromethyl)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-6-oxo-1H-pyridin-2-yl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCN(C)/C=C/C(=O)c1c(C(F)F)cc(NC(=O)C2CC(C)(C)c3c2cnc2cc(Cl)nn32)[nH]c1=O
InChIInChI=1S/C23H23ClF2N6O3/c1-23(2)9-12(13-10-27-17-8-15(24)30-32(17)19(13)23)21(34)28-16-7-11(20(25)26)18(22(35)29-16)14(33)5-6-31(3)4/h5-8,10,12,20H,9H2,1-4H3,(H2,28,29,34,35)/b6-5+
InChIKeyMNGMKKCXKKJLRG-AATRIKPKSA-N
MW504.93 g/mol
LogP3.67
Rot. Bonds6

About 11-chloro-N-[4-(difluoromethyl)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-6-oxo-1H-pyridin-2-yl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

11-chloro-N-[4-(difluoromethyl)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-6-oxo-1H-pyridin-2-yl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 164600185) has the molecular formula C23H23ClF2N6O3 and a molecular weight of 504.93 g/mol. Its IUPAC name is 11-chloro-N-[4-(difluoromethyl)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-6-oxo-1H-pyridin-2-yl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

Compound Name11-chloro-N-[4-(difluoromethyl)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-6-oxo-1H-pyridin-2-yl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID164600185
Molecular FormulaC23H23ClF2N6O3
Molecular Weight504.93 g/mol
Exact Mass504.15
IUPAC Name11-chloro-N-[4-(difluoromethyl)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-6-oxo-1H-pyridin-2-yl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCN(C)/C=C/C(=O)c1c(C(F)F)cc(NC(=O)C2CC(C)(C)c3c2cnc2cc(Cl)nn32)[nH]c1=O
InChIInChI=1S/C23H23ClF2N6O3/c1-23(2)9-12(13-10-27-17-8-15(24)30-32(17)19(13)23)21(34)28-16-7-11(20(25)26)18(22(35)29-16)14(33)5-6-31(3)4/h5-8,10,12,20H,9H2,1-4H3,(H2,28,29,34,35)/b6-5+
InChIKeyMNGMKKCXKKJLRG-AATRIKPKSA-N
XLogP3.67
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.93
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 11-chloro-N-[4-(difluoromethyl)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-6-oxo-1H-pyridin-2-yl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-N-[4-(difluoromethyl)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-6-oxo-1H-pyridin-2-yl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The IUPAC name of 11-chloro-N-[4-(difluoromethyl)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-6-oxo-1H-pyridin-2-yl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 164600185) is 11-chloro-N-[4-(difluoromethyl)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-6-oxo-1H-pyridin-2-yl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.
What is the SMILES notation for 11-chloro-N-[4-(difluoromethyl)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-6-oxo-1H-pyridin-2-yl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The canonical SMILES for 11-chloro-N-[4-(difluoromethyl)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-6-oxo-1H-pyridin-2-yl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is CN(C)/C=C/C(=O)c1c(C(F)F)cc(NC(=O)C2CC(C)(C)c3c2cnc2cc(Cl)nn32)[nH]c1=O.
What is the InChIKey of 11-chloro-N-[4-(difluoromethyl)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-6-oxo-1H-pyridin-2-yl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The InChIKey is MNGMKKCXKKJLRG-AATRIKPKSA-N. The full InChI is InChI=1S/C23H23ClF2N6O3/c1-23(2)9-12(13-10-27-17-8-15(24)30-32(17)19(13)23)21(34)28-16-7-11(20(25)26)18(22(35)29-16)14(33)5-6-31(3)4/h5-8,10,12,20H,9H2,1-4H3,(H2,28,29,34,35)/b6-5+.
What are the key properties of 11-chloro-N-[4-(difluoromethyl)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-6-oxo-1H-pyridin-2-yl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
11-chloro-N-[4-(difluoromethyl)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-6-oxo-1H-pyridin-2-yl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 504.93 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-N-[4-(difluoromethyl)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-6-oxo-1H-pyridin-2-yl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 164600185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).