N-[2-[4-[[2-[(2,2-dimethylmorpholin-4-yl)methyl]-5-fluoro-4-[3-[[6-methoxy-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]piperazin-1-yl]-5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide

C63H68F8N10O6 — CID 145360213

IUPACN-[2-[4-[[2-[(2,2-dimethylmorpholin-4-yl)methyl]-5-fluoro-4-[3-[[6-methoxy-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]piperazin-1-yl]-5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(C(F)(F)F)c(C(=O)Nc2cc(-c3cc(CN4CCOC(C)(C)C4)c(CN4CCN(c5ccc(-c6cc(CN7C8COCC7C8)ccc6F)cc5NC(=O)c5cnc(OC)cc5C(F)(F)F)CC4)cc3F)ccc2N2CCN(C)CC2)cn1
InChIInChI=1S/C63H68F8N10O6/c1-61(2)37-78(20-21-87-61)34-41-23-46(40-8-11-55(79-16-12-76(3)13-17-79)54(26-40)75-60(83)48-31-73-58(85-5)29-50(48)63(69,70)71)52(65)24-42(41)33-77-14-18-80(19-15-77)56-10-7-39(45-22-38(6-9-51(45)64)32-81-43-27-44(81)36-86-35-43)25-53(56)74-59(82)47-30-72-57(84-4)28-49(47)62(66,67)68/h6-11,22-26,28-31,43-44H,12-21,27,32-37H2,1-5H3,(H,74,82)(H,75,83)
InChIKeyJCXSHNFOMIXREO-UHFFFAOYSA-N
MW1213.28 g/mol
LogP10.31
Rot. Bonds16

About N-[2-[4-[[2-[(2,2-dimethylmorpholin-4-yl)methyl]-5-fluoro-4-[3-[[6-methoxy-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]piperazin-1-yl]-5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide

N-[2-[4-[[2-[(2,2-dimethylmorpholin-4-yl)methyl]-5-fluoro-4-[3-[[6-methoxy-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]piperazin-1-yl]-5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 145360213) has the molecular formula C63H68F8N10O6 and a molecular weight of 1213.28 g/mol. Its IUPAC name is N-[2-[4-[[2-[(2,2-dimethylmorpholin-4-yl)methyl]-5-fluoro-4-[3-[[6-methoxy-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]piperazin-1-yl]-5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[[2-[(2,2-dimethylmorpholin-4-yl)methyl]-5-fluoro-4-[3-[[6-methoxy-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]piperazin-1-yl]-5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID145360213
Molecular FormulaC63H68F8N10O6
Molecular Weight1213.28 g/mol
Exact Mass1212.52
IUPAC NameN-[2-[4-[[2-[(2,2-dimethylmorpholin-4-yl)methyl]-5-fluoro-4-[3-[[6-methoxy-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]piperazin-1-yl]-5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(C(F)(F)F)c(C(=O)Nc2cc(-c3cc(CN4CCOC(C)(C)C4)c(CN4CCN(c5ccc(-c6cc(CN7C8COCC7C8)ccc6F)cc5NC(=O)c5cnc(OC)cc5C(F)(F)F)CC4)cc3F)ccc2N2CCN(C)CC2)cn1
InChIInChI=1S/C63H68F8N10O6/c1-61(2)37-78(20-21-87-61)34-41-23-46(40-8-11-55(79-16-12-76(3)13-17-79)54(26-40)75-60(83)48-31-73-58(85-5)29-50(48)63(69,70)71)52(65)24-42(41)33-77-14-18-80(19-15-77)56-10-7-39(45-22-38(6-9-51(45)64)32-81-43-27-44(81)36-86-35-43)25-53(56)74-59(82)47-30-72-57(84-4)28-49(47)62(66,67)68/h6-11,22-26,28-31,43-44H,12-21,27,32-37H2,1-5H3,(H,74,82)(H,75,83)
InChIKeyJCXSHNFOMIXREO-UHFFFAOYSA-N
XLogP10.31
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.28
LogP ≤ 510.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze N-[2-[4-[[2-[(2,2-dimethylmorpholin-4-yl)methyl]-5-fluoro-4-[3-[[6-methoxy-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]piperazin-1-yl]-5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide with MolForge

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Related Compounds

US11174250, Example 42
CID 141655775
US11174250, Example 54
CID 137376288
US11174250, Example 55
CID 137376289
US11174250, Example 53
CID 137376301
US11174250, Example 56
CID 137376318
US11174250, Example 52
CID 137376354
US11174250, Example 51
CID 137376356
US11174250, Example 59
CID 137376366
US11174250, Example 58
CID 137376440
US11174250, Example 107
CID 137376466
N-[5-[5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-4-(fluoromethyl)-6-methoxypyridine-3-carboxamide
CID 137376650
N-[4-fluoro-5-[6-(oxan-4-yloxy)pyridin-3-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
CID 137376824

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[2-[(2,2-dimethylmorpholin-4-yl)methyl]-5-fluoro-4-[3-[[6-methoxy-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]piperazin-1-yl]-5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[2-[4-[[2-[(2,2-dimethylmorpholin-4-yl)methyl]-5-fluoro-4-[3-[[6-methoxy-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]piperazin-1-yl]-5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide (CID 145360213) is N-[2-[4-[[2-[(2,2-dimethylmorpholin-4-yl)methyl]-5-fluoro-4-[3-[[6-methoxy-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]piperazin-1-yl]-5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[4-[[2-[(2,2-dimethylmorpholin-4-yl)methyl]-5-fluoro-4-[3-[[6-methoxy-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]piperazin-1-yl]-5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[2-[4-[[2-[(2,2-dimethylmorpholin-4-yl)methyl]-5-fluoro-4-[3-[[6-methoxy-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]piperazin-1-yl]-5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide is COc1cc(C(F)(F)F)c(C(=O)Nc2cc(-c3cc(CN4CCOC(C)(C)C4)c(CN4CCN(c5ccc(-c6cc(CN7C8COCC7C8)ccc6F)cc5NC(=O)c5cnc(OC)cc5C(F)(F)F)CC4)cc3F)ccc2N2CCN(C)CC2)cn1.
What is the InChIKey of N-[2-[4-[[2-[(2,2-dimethylmorpholin-4-yl)methyl]-5-fluoro-4-[3-[[6-methoxy-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]piperazin-1-yl]-5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is JCXSHNFOMIXREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H68F8N10O6/c1-61(2)37-78(20-21-87-61)34-41-23-46(40-8-11-55(79-16-12-76(3)13-17-79)54(26-40)75-60(83)48-31-73-58(85-5)29-50(48)63(69,70)71)52(65)24-42(41)33-77-14-18-80(19-15-77)56-10-7-39(45-22-38(6-9-51(45)64)32-81-43-27-44(81)36-86-35-43)25-53(56)74-59(82)47-30-72-57(84-4)28-49(47)62(66,67)68/h6-11,22-26,28-31,43-44H,12-21,27,32-37H2,1-5H3,(H,74,82)(H,75,83).
What are the key properties of N-[2-[4-[[2-[(2,2-dimethylmorpholin-4-yl)methyl]-5-fluoro-4-[3-[[6-methoxy-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]piperazin-1-yl]-5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
N-[2-[4-[[2-[(2,2-dimethylmorpholin-4-yl)methyl]-5-fluoro-4-[3-[[6-methoxy-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]piperazin-1-yl]-5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 1213.28 g/mol, XLogP of 10.31, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[2-[(2,2-dimethylmorpholin-4-yl)methyl]-5-fluoro-4-[3-[[6-methoxy-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]piperazin-1-yl]-5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 145360213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).