2-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamide

C25H28F3N7O2S — CID 52942506

IUPAC2-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cccnc1N1CCc2nc(N3CCCCC3)nc(Nc3ccc(C(F)(F)F)cc3)c2CC1
InChIInChI=1S/C25H28F3N7O2S/c26-25(27,28)17-6-8-18(9-7-17)31-22-19-10-15-34(23-21(38(29,36)37)5-4-12-30-23)16-11-20(19)32-24(33-22)35-13-2-1-3-14-35/h4-9,12H,1-3,10-11,13-16H2,(H2,29,36,37)(H,31,32,33)
InChIKeyDLYRQZSRSNAJED-UHFFFAOYSA-N
MW547.61 g/mol
LogP3.88
Rot. Bonds5

About 2-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamide

2-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamide (PubChem CID 52942506) has the molecular formula C25H28F3N7O2S and a molecular weight of 547.61 g/mol. Its IUPAC name is 2-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamide
PubChem CID52942506
Molecular FormulaC25H28F3N7O2S
Molecular Weight547.61 g/mol
Exact Mass547.20
IUPAC Name2-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cccnc1N1CCc2nc(N3CCCCC3)nc(Nc3ccc(C(F)(F)F)cc3)c2CC1
InChIInChI=1S/C25H28F3N7O2S/c26-25(27,28)17-6-8-18(9-7-17)31-22-19-10-15-34(23-21(38(29,36)37)5-4-12-30-23)16-11-20(19)32-24(33-22)35-13-2-1-3-14-35/h4-9,12H,1-3,10-11,13-16H2,(H2,29,36,37)(H,31,32,33)
InChIKeyDLYRQZSRSNAJED-UHFFFAOYSA-N
XLogP3.88
TPSA117.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamide?
The IUPAC name of 2-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamide (CID 52942506) is 2-[2-piperidin-1-yl-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-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamide?
The canonical SMILES for 2-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamide is NS(=O)(=O)c1cccnc1N1CCc2nc(N3CCCCC3)nc(Nc3ccc(C(F)(F)F)cc3)c2CC1.
What is the InChIKey of 2-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamide?
The InChIKey is DLYRQZSRSNAJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O2S/c26-25(27,28)17-6-8-18(9-7-17)31-22-19-10-15-34(23-21(38(29,36)37)5-4-12-30-23)16-11-20(19)32-24(33-22)35-13-2-1-3-14-35/h4-9,12H,1-3,10-11,13-16H2,(H2,29,36,37)(H,31,32,33).
What are the key properties of 2-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamide?
2-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamide has a molecular weight of 547.61 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 52942506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).