N-[5-[6-(4-deuteriooxan-4-yl)oxy-5,6-dimorpholin-4-yl-1H-pyridin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

C32H38F3N5O5 — CID 138678312

IUPACN-[5-[6-(4-deuteriooxan-4-yl)oxy-5,6-dimorpholin-4-yl-1H-pyridin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILES[2H]C1(OC2(N3CCOCC3)NC=C(c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cnc3C)C=C2N2CCOCC2)CCOCC1
InChIInChI=1S/C32H38F3N5O5/c1-22-28(19-26(21-36-22)38-30(41)23-3-2-4-25(17-23)31(33,34)35)24-18-29(39-7-13-43-14-8-39)32(37-20-24,40-9-15-44-16-10-40)45-27-5-11-42-12-6-27/h2-4,17-21,27,37H,5-16H2,1H3,(H,38,41)/i27D
InChIKeyGVVPZAISHWRJQI-BPVCDHNKSA-N
MW630.69 g/mol
LogP4.00
Rot. Bonds7

About N-[5-[6-(4-deuteriooxan-4-yl)oxy-5,6-dimorpholin-4-yl-1H-pyridin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[5-[6-(4-deuteriooxan-4-yl)oxy-5,6-dimorpholin-4-yl-1H-pyridin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 138678312) has the molecular formula C32H38F3N5O5 and a molecular weight of 630.69 g/mol. Its IUPAC name is N-[5-[6-(4-deuteriooxan-4-yl)oxy-5,6-dimorpholin-4-yl-1H-pyridin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[6-(4-deuteriooxan-4-yl)oxy-5,6-dimorpholin-4-yl-1H-pyridin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID138678312
Molecular FormulaC32H38F3N5O5
Molecular Weight630.69 g/mol
Exact Mass630.29
IUPAC NameN-[5-[6-(4-deuteriooxan-4-yl)oxy-5,6-dimorpholin-4-yl-1H-pyridin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILES[2H]C1(OC2(N3CCOCC3)NC=C(c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cnc3C)C=C2N2CCOCC2)CCOCC1
InChIInChI=1S/C32H38F3N5O5/c1-22-28(19-26(21-36-22)38-30(41)23-3-2-4-25(17-23)31(33,34)35)24-18-29(39-7-13-43-14-8-39)32(37-20-24,40-9-15-44-16-10-40)45-27-5-11-42-12-6-27/h2-4,17-21,27,37H,5-16H2,1H3,(H,38,41)/i27D
InChIKeyGVVPZAISHWRJQI-BPVCDHNKSA-N
XLogP4.00
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.69
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-[6-(4-deuterio-3-fluorooxan-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 90464871
N-[5-[6-(1,1-dihydroxythian-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 118870900
N-[5-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 90407965
N-[5-[2-(azetidin-3-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 90456043
N-[5-[(5aS,7R)-7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129271973
3-(1,1-difluoroethyl)-N-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]benzamide
CID 86297692
N-[5-(6-but-3-ynoxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 135390019
N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 90456804
N-[5-(9-ethyl-8-oxo-14-oxa-1,6,9-triazatricyclo[9.5.0.02,7]hexadeca-2(7),3,5-trien-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129272369
N-[6-methyl-5-[6-[methyl-[[4-[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]morpholin-2-yl]methyl]amino]-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 130425556
N-[6-methyl-5-[5-morpholin-4-yl-6-[(2S,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 135390039
N-[5-[(4aS,5S)-5,7-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129271690

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(4-deuteriooxan-4-yl)oxy-5,6-dimorpholin-4-yl-1H-pyridin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[6-(4-deuteriooxan-4-yl)oxy-5,6-dimorpholin-4-yl-1H-pyridin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 138678312) is N-[5-[6-(4-deuteriooxan-4-yl)oxy-5,6-dimorpholin-4-yl-1H-pyridin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[6-(4-deuteriooxan-4-yl)oxy-5,6-dimorpholin-4-yl-1H-pyridin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[6-(4-deuteriooxan-4-yl)oxy-5,6-dimorpholin-4-yl-1H-pyridin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is [2H]C1(OC2(N3CCOCC3)NC=C(c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cnc3C)C=C2N2CCOCC2)CCOCC1.
What is the InChIKey of N-[5-[6-(4-deuteriooxan-4-yl)oxy-5,6-dimorpholin-4-yl-1H-pyridin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is GVVPZAISHWRJQI-BPVCDHNKSA-N. The full InChI is InChI=1S/C32H38F3N5O5/c1-22-28(19-26(21-36-22)38-30(41)23-3-2-4-25(17-23)31(33,34)35)24-18-29(39-7-13-43-14-8-39)32(37-20-24,40-9-15-44-16-10-40)45-27-5-11-42-12-6-27/h2-4,17-21,27,37H,5-16H2,1H3,(H,38,41)/i27D.
What are the key properties of N-[5-[6-(4-deuteriooxan-4-yl)oxy-5,6-dimorpholin-4-yl-1H-pyridin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[6-(4-deuteriooxan-4-yl)oxy-5,6-dimorpholin-4-yl-1H-pyridin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 630.69 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-(4-deuteriooxan-4-yl)oxy-5,6-dimorpholin-4-yl-1H-pyridin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 138678312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).