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

C26H26ClF3N6O2 — CID 52942548

IUPAC5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(N2CCc3nc(N4CCCCC4)nc(Nc4ccc(C(F)(F)F)cc4)c3CC2)c(Cl)c1
InChIInChI=1S/C26H26ClF3N6O2/c27-20-14-16(24(37)38)15-31-23(20)35-12-8-19-21(9-13-35)33-25(36-10-2-1-3-11-36)34-22(19)32-18-6-4-17(5-7-18)26(28,29)30/h4-7,14-15H,1-3,8-13H2,(H,37,38)(H,32,33,34)
InChIKeyZKHDTGJLFPCQSN-UHFFFAOYSA-N
MW546.98 g/mol
LogP5.58
Rot. Bonds5

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

5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylic acid (PubChem CID 52942548) has the molecular formula C26H26ClF3N6O2 and a molecular weight of 546.98 g/mol. Its IUPAC name is 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylic acid
PubChem CID52942548
Molecular FormulaC26H26ClF3N6O2
Molecular Weight546.98 g/mol
Exact Mass546.18
IUPAC Name5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(N2CCc3nc(N4CCCCC4)nc(Nc4ccc(C(F)(F)F)cc4)c3CC2)c(Cl)c1
InChIInChI=1S/C26H26ClF3N6O2/c27-20-14-16(24(37)38)15-31-23(20)35-12-8-19-21(9-13-35)33-25(36-10-2-1-3-11-36)34-22(19)32-18-6-4-17(5-7-18)26(28,29)30/h4-7,14-15H,1-3,8-13H2,(H,37,38)(H,32,33,34)
InChIKeyZKHDTGJLFPCQSN-UHFFFAOYSA-N
XLogP5.58
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.98
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylic acid (CID 52942548) is 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylic acid is O=C(O)c1cnc(N2CCc3nc(N4CCCCC4)nc(Nc4ccc(C(F)(F)F)cc4)c3CC2)c(Cl)c1.
What is the InChIKey of 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylic acid?
The InChIKey is ZKHDTGJLFPCQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N6O2/c27-20-14-16(24(37)38)15-31-23(20)35-12-8-19-21(9-13-35)33-25(36-10-2-1-3-11-36)34-22(19)32-18-6-4-17(5-7-18)26(28,29)30/h4-7,14-15H,1-3,8-13H2,(H,37,38)(H,32,33,34).
What are the key properties of 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylic acid?
5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylic acid has a molecular weight of 546.98 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 52942548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).