1-[4-[5-[4-(4-aminophenyl)-2-[(dimethylamino)methyl]-6-(trifluoromethyl)anilino]-2-methyl-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-ol

C34H38F3N7O2 — CID 151626572

IUPAC1-[4-[5-[4-(4-aminophenyl)-2-[(dimethylamino)methyl]-6-(trifluoromethyl)anilino]-2-methyl-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-ol
SMILESCc1ncc(Nc2c(CN(C)C)cc(-c3ccc(N)cc3)cc2C(F)(F)F)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)c1
InChIInChI=1S/C34H38F3N7O2/c1-21-29(24-14-31(43-8-10-46-11-9-43)41-32(15-24)44-19-28(45)20-44)16-27(17-39-21)40-33-25(18-42(2)3)12-23(13-30(33)34(35,36)37)22-4-6-26(38)7-5-22/h4-7,12-17,28,40,45H,8-11,18-20,38H2,1-3H3
InChIKeyQPPYLABSEINTPE-UHFFFAOYSA-N
MW633.72 g/mol
LogP5.54
Rot. Bonds8

About 1-[4-[5-[4-(4-aminophenyl)-2-[(dimethylamino)methyl]-6-(trifluoromethyl)anilino]-2-methyl-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-ol

1-[4-[5-[4-(4-aminophenyl)-2-[(dimethylamino)methyl]-6-(trifluoromethyl)anilino]-2-methyl-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-ol (PubChem CID 151626572) has the molecular formula C34H38F3N7O2 and a molecular weight of 633.72 g/mol. Its IUPAC name is 1-[4-[5-[4-(4-aminophenyl)-2-[(dimethylamino)methyl]-6-(trifluoromethyl)anilino]-2-methyl-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[4-[5-[4-(4-aminophenyl)-2-[(dimethylamino)methyl]-6-(trifluoromethyl)anilino]-2-methyl-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-ol
PubChem CID151626572
Molecular FormulaC34H38F3N7O2
Molecular Weight633.72 g/mol
Exact Mass633.30
IUPAC Name1-[4-[5-[4-(4-aminophenyl)-2-[(dimethylamino)methyl]-6-(trifluoromethyl)anilino]-2-methyl-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-ol
SMILESCc1ncc(Nc2c(CN(C)C)cc(-c3ccc(N)cc3)cc2C(F)(F)F)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)c1
InChIInChI=1S/C34H38F3N7O2/c1-21-29(24-14-31(43-8-10-46-11-9-43)41-32(15-24)44-19-28(45)20-44)16-27(17-39-21)40-33-25(18-42(2)3)12-23(13-30(33)34(35,36)37)22-4-6-26(38)7-5-22/h4-7,12-17,28,40,45H,8-11,18-20,38H2,1-3H3
InChIKeyQPPYLABSEINTPE-UHFFFAOYSA-N
XLogP5.54
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.72
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[4-(4-aminophenyl)-2-[(dimethylamino)methyl]-6-(trifluoromethyl)anilino]-2-methyl-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-ol?
The IUPAC name of 1-[4-[5-[4-(4-aminophenyl)-2-[(dimethylamino)methyl]-6-(trifluoromethyl)anilino]-2-methyl-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-ol (CID 151626572) is 1-[4-[5-[4-(4-aminophenyl)-2-[(dimethylamino)methyl]-6-(trifluoromethyl)anilino]-2-methyl-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-ol.
What is the SMILES notation for 1-[4-[5-[4-(4-aminophenyl)-2-[(dimethylamino)methyl]-6-(trifluoromethyl)anilino]-2-methyl-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-ol?
The canonical SMILES for 1-[4-[5-[4-(4-aminophenyl)-2-[(dimethylamino)methyl]-6-(trifluoromethyl)anilino]-2-methyl-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-ol is Cc1ncc(Nc2c(CN(C)C)cc(-c3ccc(N)cc3)cc2C(F)(F)F)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)c1.
What is the InChIKey of 1-[4-[5-[4-(4-aminophenyl)-2-[(dimethylamino)methyl]-6-(trifluoromethyl)anilino]-2-methyl-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-ol?
The InChIKey is QPPYLABSEINTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N7O2/c1-21-29(24-14-31(43-8-10-46-11-9-43)41-32(15-24)44-19-28(45)20-44)16-27(17-39-21)40-33-25(18-42(2)3)12-23(13-30(33)34(35,36)37)22-4-6-26(38)7-5-22/h4-7,12-17,28,40,45H,8-11,18-20,38H2,1-3H3.
What are the key properties of 1-[4-[5-[4-(4-aminophenyl)-2-[(dimethylamino)methyl]-6-(trifluoromethyl)anilino]-2-methyl-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-ol?
1-[4-[5-[4-(4-aminophenyl)-2-[(dimethylamino)methyl]-6-(trifluoromethyl)anilino]-2-methyl-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-ol has a molecular weight of 633.72 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-(4-aminophenyl)-2-[(dimethylamino)methyl]-6-(trifluoromethyl)anilino]-2-methyl-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-ol is sourced from PubChem (CID 151626572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).