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

C52H51F6N9O6 — CID 130425556

IUPACN-[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
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(O[C@H]2CCOC2)c(N2CCOC(CN(C)c3ncc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)cnc4C)cc3N3CCOCC3)C2)c1
InChIInChI=1S/C52H51F6N9O6/c1-31-43(22-39(26-59-31)63-48(68)33-6-4-8-37(18-33)51(53,54)55)35-20-45(66-11-15-70-16-12-66)47(61-24-35)65(3)28-42-29-67(13-17-72-42)46-21-36(25-62-50(46)73-41-10-14-71-30-41)44-23-40(27-60-32(44)2)64-49(69)34-7-5-9-38(19-34)52(56,57)58/h4-9,18-27,41-42H,10-17,28-30H2,1-3H3,(H,63,68)(H,64,69)/t41-,42?/m0/s1
InChIKeyWACNCVPYNMNGOO-DYJLHVNUSA-N
MW1012.02 g/mol
LogP9.11
Rot. Bonds13

About 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

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 (PubChem CID 130425556) has the molecular formula C52H51F6N9O6 and a molecular weight of 1012.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID130425556
Molecular FormulaC52H51F6N9O6
Molecular Weight1012.02 g/mol
Exact Mass1011.39
IUPAC NameN-[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
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(O[C@H]2CCOC2)c(N2CCOC(CN(C)c3ncc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)cnc4C)cc3N3CCOCC3)C2)c1
InChIInChI=1S/C52H51F6N9O6/c1-31-43(22-39(26-59-31)63-48(68)33-6-4-8-37(18-33)51(53,54)55)35-20-45(66-11-15-70-16-12-66)47(61-24-35)65(3)28-42-29-67(13-17-72-42)46-21-36(25-62-50(46)73-41-10-14-71-30-41)44-23-40(27-60-32(44)2)64-49(69)34-7-5-9-38(19-34)52(56,57)58/h4-9,18-27,41-42H,10-17,28-30H2,1-3H3,(H,63,68)(H,64,69)/t41-,42?/m0/s1
InChIKeyWACNCVPYNMNGOO-DYJLHVNUSA-N
XLogP9.11
TPSA156.40 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.02
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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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-[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-(6-but-3-ynoxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 135390019
N-[5-[6-[[4-[2-[1-[4-[2-(2-cyanopropan-2-yl)-5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-pyridinyl]morpholin-2-yl]azetidin-3-yl]oxy-5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-pyridinyl]morpholin-2-yl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 130425796
N-[5-[6-[4-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]phenoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 146502149
N-[5-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 90407965
N-[5-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129271912
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-[5-[6-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 154684361
N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 90461223
ethane;N-[3-(6-hex-5-ynoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 142464641

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(O[C@H]2CCOC2)c(N2CCOC(CN(C)c3ncc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)cnc4C)cc3N3CCOCC3)C2)c1.
What is the InChIKey of 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?
The InChIKey is WACNCVPYNMNGOO-DYJLHVNUSA-N. The full InChI is InChI=1S/C52H51F6N9O6/c1-31-43(22-39(26-59-31)63-48(68)33-6-4-8-37(18-33)51(53,54)55)35-20-45(66-11-15-70-16-12-66)47(61-24-35)65(3)28-42-29-67(13-17-72-42)46-21-36(25-62-50(46)73-41-10-14-71-30-41)44-23-40(27-60-32(44)2)64-49(69)34-7-5-9-38(19-34)52(56,57)58/h4-9,18-27,41-42H,10-17,28-30H2,1-3H3,(H,63,68)(H,64,69)/t41-,42?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1012.02 g/mol, XLogP of 9.11, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130425556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).