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

C24H23ClF3N5O2 — CID 52941261

IUPAC5-chloro-6-[2-propan-2-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylic acid
SMILESCC(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncc(C(=O)O)cc1Cl)CC2
InChIInChI=1S/C24H23ClF3N5O2/c1-13(2)20-31-19-8-10-33(22-18(25)11-14(12-29-22)23(34)35)9-7-17(19)21(32-20)30-16-5-3-15(4-6-16)24(26,27)28/h3-6,11-13H,7-10H2,1-2H3,(H,34,35)(H,30,31,32)
InChIKeyXUFDWFZCRYPISY-UHFFFAOYSA-N
MW505.93 g/mol
LogP5.71
Rot. Bonds5

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

5-chloro-6-[2-propan-2-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylic acid (PubChem CID 52941261) has the molecular formula C24H23ClF3N5O2 and a molecular weight of 505.93 g/mol. Its IUPAC name is 5-chloro-6-[2-propan-2-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-propan-2-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylic acid
PubChem CID52941261
Molecular FormulaC24H23ClF3N5O2
Molecular Weight505.93 g/mol
Exact Mass505.15
IUPAC Name5-chloro-6-[2-propan-2-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylic acid
SMILESCC(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncc(C(=O)O)cc1Cl)CC2
InChIInChI=1S/C24H23ClF3N5O2/c1-13(2)20-31-19-8-10-33(22-18(25)11-14(12-29-22)23(34)35)9-7-17(19)21(32-20)30-16-5-3-15(4-6-16)24(26,27)28/h3-6,11-13H,7-10H2,1-2H3,(H,34,35)(H,30,31,32)
InChIKeyXUFDWFZCRYPISY-UHFFFAOYSA-N
XLogP5.71
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.93
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[2-propan-2-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-propan-2-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylic acid (CID 52941261) is 5-chloro-6-[2-propan-2-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-propan-2-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-propan-2-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylic acid is CC(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncc(C(=O)O)cc1Cl)CC2.
What is the InChIKey of 5-chloro-6-[2-propan-2-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylic acid?
The InChIKey is XUFDWFZCRYPISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5O2/c1-13(2)20-31-19-8-10-33(22-18(25)11-14(12-29-22)23(34)35)9-7-17(19)21(32-20)30-16-5-3-15(4-6-16)24(26,27)28/h3-6,11-13H,7-10H2,1-2H3,(H,34,35)(H,30,31,32).
What are the key properties of 5-chloro-6-[2-propan-2-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylic acid?
5-chloro-6-[2-propan-2-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 505.93 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[2-propan-2-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 52941261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).