2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamide

C20H19F3N6O2S — CID 52942454

IUPAC2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cccnc1N1CCc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2CC1
InChIInChI=1S/C20H19F3N6O2S/c21-20(22,23)13-3-5-14(6-4-13)28-18-15-7-10-29(11-8-16(15)26-12-27-18)19-17(32(24,30)31)2-1-9-25-19/h1-6,9,12H,7-8,10-11H2,(H2,24,30,31)(H,26,27,28)
InChIKeyFVNIYBXNZMVDAQ-UHFFFAOYSA-N
MW464.47 g/mol
LogP2.89
Rot. Bonds4

About 2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamide

2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamide (PubChem CID 52942454) has the molecular formula C20H19F3N6O2S and a molecular weight of 464.47 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamide
PubChem CID52942454
Molecular FormulaC20H19F3N6O2S
Molecular Weight464.47 g/mol
Exact Mass464.12
IUPAC Name2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cccnc1N1CCc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2CC1
InChIInChI=1S/C20H19F3N6O2S/c21-20(22,23)13-3-5-14(6-4-13)28-18-15-7-10-29(11-8-16(15)26-12-27-18)19-17(32(24,30)31)2-1-9-25-19/h1-6,9,12H,7-8,10-11H2,(H2,24,30,31)(H,26,27,28)
InChIKeyFVNIYBXNZMVDAQ-UHFFFAOYSA-N
XLogP2.89
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamide?
The IUPAC name of 2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamide (CID 52942454) is 2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamide?
The canonical SMILES for 2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamide is NS(=O)(=O)c1cccnc1N1CCc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2CC1.
What is the InChIKey of 2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamide?
The InChIKey is FVNIYBXNZMVDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O2S/c21-20(22,23)13-3-5-14(6-4-13)28-18-15-7-10-29(11-8-16(15)26-12-27-18)19-17(32(24,30)31)2-1-9-25-19/h1-6,9,12H,7-8,10-11H2,(H2,24,30,31)(H,26,27,28).
What are the key properties of 2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamide?
2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamide has a molecular weight of 464.47 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 52942454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).