4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid

C24H24F3N5O2 — CID 58972602

IUPAC4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid
SMILESCC(C)c1nc2c(c(Nc3ccc(C(=O)O)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C24H24F3N5O2/c1-14(2)20-30-19-10-13-32(22-18(24(25,26)27)4-3-11-28-22)12-9-17(19)21(31-20)29-16-7-5-15(6-8-16)23(33)34/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,33,34)(H,29,30,31)
InChIKeyPJSSMWNWPZVCKF-UHFFFAOYSA-N
MW471.48 g/mol
LogP5.06
Rot. Bonds5

About 4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid

4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid (PubChem CID 58972602) has the molecular formula C24H24F3N5O2 and a molecular weight of 471.48 g/mol. Its IUPAC name is 4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid
PubChem CID58972602
Molecular FormulaC24H24F3N5O2
Molecular Weight471.48 g/mol
Exact Mass471.19
IUPAC Name4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid
SMILESCC(C)c1nc2c(c(Nc3ccc(C(=O)O)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C24H24F3N5O2/c1-14(2)20-30-19-10-13-32(22-18(24(25,26)27)4-3-11-28-22)12-9-17(19)21(31-20)29-16-7-5-15(6-8-16)23(33)34/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,33,34)(H,29,30,31)
InChIKeyPJSSMWNWPZVCKF-UHFFFAOYSA-N
XLogP5.06
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid (CID 58972602) is 4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid is CC(C)c1nc2c(c(Nc3ccc(C(=O)O)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of 4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid?
The InChIKey is PJSSMWNWPZVCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O2/c1-14(2)20-30-19-10-13-32(22-18(24(25,26)27)4-3-11-28-22)12-9-17(19)21(31-20)29-16-7-5-15(6-8-16)23(33)34/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,33,34)(H,29,30,31).
What are the key properties of 4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid?
4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid has a molecular weight of 471.48 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid is sourced from PubChem (CID 58972602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).