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

C28H30F6N6O — CID 58972590

IUPAC1,1,1-trifluoro-2-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol
SMILESCC(O)(c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1)C(F)(F)F
InChIInChI=1S/C28H30F6N6O/c1-26(41,28(32,33)34)18-7-9-19(10-8-18)36-23-20-11-16-39(24-21(27(29,30)31)6-5-13-35-24)17-12-22(20)37-25(38-23)40-14-3-2-4-15-40/h5-10,13,41H,2-4,11-12,14-17H2,1H3,(H,36,37,38)
InChIKeyMHRUOIKRPIRMOQ-UHFFFAOYSA-N
MW580.58 g/mol
LogP6.00
Rot. Bonds5

About 1,1,1-trifluoro-2-[4-[[2-piperidin-1-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-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol (PubChem CID 58972590) has the molecular formula C28H30F6N6O and a molecular weight of 580.58 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-[[2-piperidin-1-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-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol
PubChem CID58972590
Molecular FormulaC28H30F6N6O
Molecular Weight580.58 g/mol
Exact Mass580.24
IUPAC Name1,1,1-trifluoro-2-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol
SMILESCC(O)(c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1)C(F)(F)F
InChIInChI=1S/C28H30F6N6O/c1-26(41,28(32,33)34)18-7-9-19(10-8-18)36-23-20-11-16-39(24-21(27(29,30)31)6-5-13-35-24)17-12-22(20)37-25(38-23)40-14-3-2-4-15-40/h5-10,13,41H,2-4,11-12,14-17H2,1H3,(H,36,37,38)
InChIKeyMHRUOIKRPIRMOQ-UHFFFAOYSA-N
XLogP6.00
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.58
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1,1,1-trifluoro-2-[4-[[2-piperidin-1-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-piperidin-1-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-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol (CID 58972590) is 1,1,1-trifluoro-2-[4-[[2-piperidin-1-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-piperidin-1-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-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propan-2-ol is CC(O)(c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[4-[[2-piperidin-1-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 MHRUOIKRPIRMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F6N6O/c1-26(41,28(32,33)34)18-7-9-19(10-8-18)36-23-20-11-16-39(24-21(27(29,30)31)6-5-13-35-24)17-12-22(20)37-25(38-23)40-14-3-2-4-15-40/h5-10,13,41H,2-4,11-12,14-17H2,1H3,(H,36,37,38).
What are the key properties of 1,1,1-trifluoro-2-[4-[[2-piperidin-1-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-piperidin-1-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 580.58 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[4-[[2-piperidin-1-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 58972590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).