12-[5-chloro-6-(difluoromethyl)pyridine-2-carbonyl]-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C22H19ClF2N6O2 — CID 155366878

IUPAC12-[5-chloro-6-(difluoromethyl)pyridine-2-carbonyl]-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESO=C(c1ccc(Cl)c(C(F)F)n1)N1CCc2nn3c(c2C1)C(=O)N(Cc1ccccn1)CC3
InChIInChI=1S/C22H19ClF2N6O2/c23-15-4-5-17(27-18(15)20(24)25)21(32)29-8-6-16-14(12-29)19-22(33)30(9-10-31(19)28-16)11-13-3-1-2-7-26-13/h1-5,7,20H,6,8-12H2
InChIKeyYTYKIHMQWZURII-UHFFFAOYSA-N
MW472.88 g/mol
LogP3.12
Rot. Bonds4

About 12-[5-chloro-6-(difluoromethyl)pyridine-2-carbonyl]-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

12-[5-chloro-6-(difluoromethyl)pyridine-2-carbonyl]-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 155366878) has the molecular formula C22H19ClF2N6O2 and a molecular weight of 472.88 g/mol. Its IUPAC name is 12-[5-chloro-6-(difluoromethyl)pyridine-2-carbonyl]-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

Compound Name12-[5-chloro-6-(difluoromethyl)pyridine-2-carbonyl]-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
PubChem CID155366878
Molecular FormulaC22H19ClF2N6O2
Molecular Weight472.88 g/mol
Exact Mass472.12
IUPAC Name12-[5-chloro-6-(difluoromethyl)pyridine-2-carbonyl]-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESO=C(c1ccc(Cl)c(C(F)F)n1)N1CCc2nn3c(c2C1)C(=O)N(Cc1ccccn1)CC3
InChIInChI=1S/C22H19ClF2N6O2/c23-15-4-5-17(27-18(15)20(24)25)21(32)29-8-6-16-14(12-29)19-22(33)30(9-10-31(19)28-16)11-13-3-1-2-7-26-13/h1-5,7,20H,6,8-12H2
InChIKeyYTYKIHMQWZURII-UHFFFAOYSA-N
XLogP3.12
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.88
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-[5-chloro-6-(difluoromethyl)pyridine-2-carbonyl]-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[5-chloro-6-(difluoromethyl)pyridine-2-carbonyl]-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The IUPAC name of 12-[5-chloro-6-(difluoromethyl)pyridine-2-carbonyl]-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 155366878) is 12-[5-chloro-6-(difluoromethyl)pyridine-2-carbonyl]-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.
What is the SMILES notation for 12-[5-chloro-6-(difluoromethyl)pyridine-2-carbonyl]-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The canonical SMILES for 12-[5-chloro-6-(difluoromethyl)pyridine-2-carbonyl]-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is O=C(c1ccc(Cl)c(C(F)F)n1)N1CCc2nn3c(c2C1)C(=O)N(Cc1ccccn1)CC3.
What is the InChIKey of 12-[5-chloro-6-(difluoromethyl)pyridine-2-carbonyl]-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The InChIKey is YTYKIHMQWZURII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N6O2/c23-15-4-5-17(27-18(15)20(24)25)21(32)29-8-6-16-14(12-29)19-22(33)30(9-10-31(19)28-16)11-13-3-1-2-7-26-13/h1-5,7,20H,6,8-12H2.
What are the key properties of 12-[5-chloro-6-(difluoromethyl)pyridine-2-carbonyl]-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
12-[5-chloro-6-(difluoromethyl)pyridine-2-carbonyl]-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 472.88 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[5-chloro-6-(difluoromethyl)pyridine-2-carbonyl]-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 155366878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).