1,1,1-trifluoro-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol

C26H27F6N5O — CID 58972549

IUPAC1,1,1-trifluoro-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol
SMILESCC(C)c1nc2c(c(Nc3ccc(C(C)(O)C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C26H27F6N5O/c1-15(2)21-35-20-11-14-37(23-19(25(27,28)29)5-4-12-33-23)13-10-18(20)22(36-21)34-17-8-6-16(7-9-17)24(3,38)26(30,31)32/h4-9,12,15,38H,10-11,13-14H2,1-3H3,(H,34,35,36)
InChIKeyRVGXXSOVXGVIJU-UHFFFAOYSA-N
MW539.52 g/mol
LogP6.13
Rot. Bonds5

About 1,1,1-trifluoro-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol

1,1,1-trifluoro-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol (PubChem CID 58972549) has the molecular formula C26H27F6N5O and a molecular weight of 539.52 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol
PubChem CID58972549
Molecular FormulaC26H27F6N5O
Molecular Weight539.52 g/mol
Exact Mass539.21
IUPAC Name1,1,1-trifluoro-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol
SMILESCC(C)c1nc2c(c(Nc3ccc(C(C)(O)C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C26H27F6N5O/c1-15(2)21-35-20-11-14-37(23-19(25(27,28)29)5-4-12-33-23)13-10-18(20)22(36-21)34-17-8-6-16(7-9-17)24(3,38)26(30,31)32/h4-9,12,15,38H,10-11,13-14H2,1-3H3,(H,34,35,36)
InChIKeyRVGXXSOVXGVIJU-UHFFFAOYSA-N
XLogP6.13
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.52
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1,1,1-trifluoro-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol (CID 58972549) is 1,1,1-trifluoro-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol is CC(C)c1nc2c(c(Nc3ccc(C(C)(O)C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of 1,1,1-trifluoro-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol?
The InChIKey is RVGXXSOVXGVIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F6N5O/c1-15(2)21-35-20-11-14-37(23-19(25(27,28)29)5-4-12-33-23)13-10-18(20)22(36-21)34-17-8-6-16(7-9-17)24(3,38)26(30,31)32/h4-9,12,15,38H,10-11,13-14H2,1-3H3,(H,34,35,36).
What are the key properties of 1,1,1-trifluoro-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol?
1,1,1-trifluoro-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol has a molecular weight of 539.52 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[4-[[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol is sourced from PubChem (CID 58972549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).