N-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4,6-dimethylpyrimidin-5-yl]-3-fluoro-2-(oxetan-3-ylmethyl)phenyl]-2-methylpiperidine-4-carboxamide

C35H39F4N7O3 — CID 178084407

IUPACN-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4,6-dimethylpyrimidin-5-yl]-3-fluoro-2-(oxetan-3-ylmethyl)phenyl]-2-methylpiperidine-4-carboxamide
SMILESCc1nc(CC(N)=O)nc(C)c1-c1cc(F)c(CC2COC2)c(N2CCC(C(=O)/N=C(\N)c3ccc(C(F)(F)F)nc3C3CC3)CC2C)c1
InChIInChI=1S/C35H39F4N7O3/c1-17-10-22(34(48)45-33(41)24-6-7-28(35(37,38)39)44-32(24)21-4-5-21)8-9-46(17)27-13-23(12-26(36)25(27)11-20-15-49-16-20)31-18(2)42-30(14-29(40)47)43-19(31)3/h6-7,12-13,17,20-22H,4-5,8-11,14-16H2,1-3H3,(H2,40,47)(H2,41,45,48)
InChIKeyHRNLXMCQYUCMGO-UHFFFAOYSA-N
MW681.74 g/mol
LogP4.94
Rot. Bonds9

About N-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4,6-dimethylpyrimidin-5-yl]-3-fluoro-2-(oxetan-3-ylmethyl)phenyl]-2-methylpiperidine-4-carboxamide

N-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4,6-dimethylpyrimidin-5-yl]-3-fluoro-2-(oxetan-3-ylmethyl)phenyl]-2-methylpiperidine-4-carboxamide (PubChem CID 178084407) has the molecular formula C35H39F4N7O3 and a molecular weight of 681.74 g/mol. Its IUPAC name is N-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4,6-dimethylpyrimidin-5-yl]-3-fluoro-2-(oxetan-3-ylmethyl)phenyl]-2-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4,6-dimethylpyrimidin-5-yl]-3-fluoro-2-(oxetan-3-ylmethyl)phenyl]-2-methylpiperidine-4-carboxamide
PubChem CID178084407
Molecular FormulaC35H39F4N7O3
Molecular Weight681.74 g/mol
Exact Mass681.31
IUPAC NameN-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4,6-dimethylpyrimidin-5-yl]-3-fluoro-2-(oxetan-3-ylmethyl)phenyl]-2-methylpiperidine-4-carboxamide
SMILESCc1nc(CC(N)=O)nc(C)c1-c1cc(F)c(CC2COC2)c(N2CCC(C(=O)/N=C(\N)c3ccc(C(F)(F)F)nc3C3CC3)CC2C)c1
InChIInChI=1S/C35H39F4N7O3/c1-17-10-22(34(48)45-33(41)24-6-7-28(35(37,38)39)44-32(24)21-4-5-21)8-9-46(17)27-13-23(12-26(36)25(27)11-20-15-49-16-20)31-18(2)42-30(14-29(40)47)43-19(31)3/h6-7,12-13,17,20-22H,4-5,8-11,14-16H2,1-3H3,(H2,40,47)(H2,41,45,48)
InChIKeyHRNLXMCQYUCMGO-UHFFFAOYSA-N
XLogP4.94
TPSA149.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.74
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4,6-dimethylpyrimidin-5-yl]-3-fluoro-2-(oxetan-3-ylmethyl)phenyl]-2-methylpiperidine-4-carboxamide?
The IUPAC name of N-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4,6-dimethylpyrimidin-5-yl]-3-fluoro-2-(oxetan-3-ylmethyl)phenyl]-2-methylpiperidine-4-carboxamide (CID 178084407) is N-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4,6-dimethylpyrimidin-5-yl]-3-fluoro-2-(oxetan-3-ylmethyl)phenyl]-2-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4,6-dimethylpyrimidin-5-yl]-3-fluoro-2-(oxetan-3-ylmethyl)phenyl]-2-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4,6-dimethylpyrimidin-5-yl]-3-fluoro-2-(oxetan-3-ylmethyl)phenyl]-2-methylpiperidine-4-carboxamide is Cc1nc(CC(N)=O)nc(C)c1-c1cc(F)c(CC2COC2)c(N2CCC(C(=O)/N=C(\N)c3ccc(C(F)(F)F)nc3C3CC3)CC2C)c1.
What is the InChIKey of N-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4,6-dimethylpyrimidin-5-yl]-3-fluoro-2-(oxetan-3-ylmethyl)phenyl]-2-methylpiperidine-4-carboxamide?
The InChIKey is HRNLXMCQYUCMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F4N7O3/c1-17-10-22(34(48)45-33(41)24-6-7-28(35(37,38)39)44-32(24)21-4-5-21)8-9-46(17)27-13-23(12-26(36)25(27)11-20-15-49-16-20)31-18(2)42-30(14-29(40)47)43-19(31)3/h6-7,12-13,17,20-22H,4-5,8-11,14-16H2,1-3H3,(H2,40,47)(H2,41,45,48).
What are the key properties of N-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4,6-dimethylpyrimidin-5-yl]-3-fluoro-2-(oxetan-3-ylmethyl)phenyl]-2-methylpiperidine-4-carboxamide?
N-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4,6-dimethylpyrimidin-5-yl]-3-fluoro-2-(oxetan-3-ylmethyl)phenyl]-2-methylpiperidine-4-carboxamide has a molecular weight of 681.74 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-[5-[2-(2-amino-2-oxoethyl)-4,6-dimethylpyrimidin-5-yl]-3-fluoro-2-(oxetan-3-ylmethyl)phenyl]-2-methylpiperidine-4-carboxamide is sourced from PubChem (CID 178084407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).