3-(1,1-difluoroethyl)-N-[3-[[2-[6-[[2-[[3-(1,1-difluoroethyl)-5-[[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamoyl]phenyl]methylamino]cyclopropyl]-methylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-5-[[(4-hydroxycyclohexyl)amino]methyl]benzamide

C60H66F4N16O3 — CID 143654168

IUPAC3-(1,1-difluoroethyl)-N-[3-[[2-[6-[[2-[[3-(1,1-difluoroethyl)-5-[[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamoyl]phenyl]methylamino]cyclopropyl]-methylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-5-[[(4-hydroxycyclohexyl)amino]methyl]benzamide
SMILESCNc1cc(-n2nccc2Nc2cc(NC(=O)c3cc(CNC4CC4N(C)c4cc(-n5nc(C)cc5Nc5cc(NC(=O)c6cc(CNC7CCC(O)CC7)cc(C(C)(F)F)c6)ccc5C)ncn4)cc(C(C)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C60H66F4N16O3/c1-34-8-10-44(25-47(34)75-52-16-17-72-79(52)54-28-51(65-6)68-32-70-54)73-58(83)40-20-38(22-42(24-40)60(5,63)64)31-67-49-27-50(49)78(7)53-29-55(71-33-69-53)80-56(18-36(3)77-80)76-48-26-45(11-9-35(48)2)74-57(82)39-19-37(21-41(23-39)59(4,61)62)30-66-43-12-14-46(81)15-13-43/h8-11,16-26,28-29,32-33,43,46,49-50,66-67,75-76,81H,12-15,27,30-31H2,1-7H3,(H,73,83)(H,74,82)(H,65,68,70)
InChIKeyDQWPEPKIGFFDGX-UHFFFAOYSA-N
MW1135.29 g/mol
LogP10.58
Rot. Bonds21

About 3-(1,1-difluoroethyl)-N-[3-[[2-[6-[[2-[[3-(1,1-difluoroethyl)-5-[[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamoyl]phenyl]methylamino]cyclopropyl]-methylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-5-[[(4-hydroxycyclohexyl)amino]methyl]benzamide

3-(1,1-difluoroethyl)-N-[3-[[2-[6-[[2-[[3-(1,1-difluoroethyl)-5-[[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamoyl]phenyl]methylamino]cyclopropyl]-methylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-5-[[(4-hydroxycyclohexyl)amino]methyl]benzamide (PubChem CID 143654168) has the molecular formula C60H66F4N16O3 and a molecular weight of 1135.29 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-N-[3-[[2-[6-[[2-[[3-(1,1-difluoroethyl)-5-[[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamoyl]phenyl]methylamino]cyclopropyl]-methylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-5-[[(4-hydroxycyclohexyl)amino]methyl]benzamide.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-N-[3-[[2-[6-[[2-[[3-(1,1-difluoroethyl)-5-[[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamoyl]phenyl]methylamino]cyclopropyl]-methylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-5-[[(4-hydroxycyclohexyl)amino]methyl]benzamide
PubChem CID143654168
Molecular FormulaC60H66F4N16O3
Molecular Weight1135.29 g/mol
Exact Mass1134.54
IUPAC Name3-(1,1-difluoroethyl)-N-[3-[[2-[6-[[2-[[3-(1,1-difluoroethyl)-5-[[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamoyl]phenyl]methylamino]cyclopropyl]-methylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-5-[[(4-hydroxycyclohexyl)amino]methyl]benzamide
SMILESCNc1cc(-n2nccc2Nc2cc(NC(=O)c3cc(CNC4CC4N(C)c4cc(-n5nc(C)cc5Nc5cc(NC(=O)c6cc(CNC7CCC(O)CC7)cc(C(C)(F)F)c6)ccc5C)ncn4)cc(C(C)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C60H66F4N16O3/c1-34-8-10-44(25-47(34)75-52-16-17-72-79(52)54-28-51(65-6)68-32-70-54)73-58(83)40-20-38(22-42(24-40)60(5,63)64)31-67-49-27-50(49)78(7)53-29-55(71-33-69-53)80-56(18-36(3)77-80)76-48-26-45(11-9-35(48)2)74-57(82)39-19-37(21-41(23-39)59(4,61)62)30-66-43-12-14-46(81)15-13-43/h8-11,16-26,28-29,32-33,43,46,49-50,66-67,75-76,81H,12-15,27,30-31H2,1-7H3,(H,73,83)(H,74,82)(H,65,68,70)
InChIKeyDQWPEPKIGFFDGX-UHFFFAOYSA-N
XLogP10.58
TPSA229.02 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001135.29
LogP ≤ 510.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Analyze 3-(1,1-difluoroethyl)-N-[3-[[2-[6-[[2-[[3-(1,1-difluoroethyl)-5-[[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamoyl]phenyl]methylamino]cyclopropyl]-methylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-5-[[(4-hydroxycyclohexyl)amino]methyl]benzamide with MolForge

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Related Compounds

2-[(4-Hydroxycyclohexyl)amino]-4-[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
CID 49871988
2-[(4-Hydroxycyclohexyl)amino]-4-[4-(4-phenylimidazol-1-yl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
CID 67500997
2-[(4-Hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-(4-pyridin-4-ylimidazol-1-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
CID 117736689
2-[(4-Hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-(4-pyridin-3-ylimidazol-1-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
CID 117736692
2-[(4-Hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-(4-pyrimidin-5-ylimidazol-1-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
CID 117736733
4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[3-[7-[(2,5-dimethylpyrazol-3-yl)amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 145966484
2-(Trans-4-hydroxycyclohexylamino)-4-{4-(quinolin-3-yl)-3-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide
CID 49871891
2-[(4-Hydroxycyclohexyl)amino]-4-[4-quinolin-4-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
CID 146162152
N-(4-Methyl-3-{2-methyl-4-[6-(2-morpholin-4-yl-ethylamino)-pyrimidin-4-yl]-2H-pyrazol-3-ylamino}-phenyl)-3-trifluoromethyl-benzamide
CID 24766008
N-[4-methyl-3-[[4-[6-(methylamino)pyrimidin-4-yl]-1-(2-morpholin-4-ylethyl)pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 25053898
N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
CID 25053899
3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
CID 25053900

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-N-[3-[[2-[6-[[2-[[3-(1,1-difluoroethyl)-5-[[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamoyl]phenyl]methylamino]cyclopropyl]-methylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-5-[[(4-hydroxycyclohexyl)amino]methyl]benzamide?
The IUPAC name of 3-(1,1-difluoroethyl)-N-[3-[[2-[6-[[2-[[3-(1,1-difluoroethyl)-5-[[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamoyl]phenyl]methylamino]cyclopropyl]-methylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-5-[[(4-hydroxycyclohexyl)amino]methyl]benzamide (CID 143654168) is 3-(1,1-difluoroethyl)-N-[3-[[2-[6-[[2-[[3-(1,1-difluoroethyl)-5-[[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamoyl]phenyl]methylamino]cyclopropyl]-methylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-5-[[(4-hydroxycyclohexyl)amino]methyl]benzamide.
What is the SMILES notation for 3-(1,1-difluoroethyl)-N-[3-[[2-[6-[[2-[[3-(1,1-difluoroethyl)-5-[[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamoyl]phenyl]methylamino]cyclopropyl]-methylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-5-[[(4-hydroxycyclohexyl)amino]methyl]benzamide?
The canonical SMILES for 3-(1,1-difluoroethyl)-N-[3-[[2-[6-[[2-[[3-(1,1-difluoroethyl)-5-[[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamoyl]phenyl]methylamino]cyclopropyl]-methylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-5-[[(4-hydroxycyclohexyl)amino]methyl]benzamide is CNc1cc(-n2nccc2Nc2cc(NC(=O)c3cc(CNC4CC4N(C)c4cc(-n5nc(C)cc5Nc5cc(NC(=O)c6cc(CNC7CCC(O)CC7)cc(C(C)(F)F)c6)ccc5C)ncn4)cc(C(C)(F)F)c3)ccc2C)ncn1.
What is the InChIKey of 3-(1,1-difluoroethyl)-N-[3-[[2-[6-[[2-[[3-(1,1-difluoroethyl)-5-[[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamoyl]phenyl]methylamino]cyclopropyl]-methylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-5-[[(4-hydroxycyclohexyl)amino]methyl]benzamide?
The InChIKey is DQWPEPKIGFFDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H66F4N16O3/c1-34-8-10-44(25-47(34)75-52-16-17-72-79(52)54-28-51(65-6)68-32-70-54)73-58(83)40-20-38(22-42(24-40)60(5,63)64)31-67-49-27-50(49)78(7)53-29-55(71-33-69-53)80-56(18-36(3)77-80)76-48-26-45(11-9-35(48)2)74-57(82)39-19-37(21-41(23-39)59(4,61)62)30-66-43-12-14-46(81)15-13-43/h8-11,16-26,28-29,32-33,43,46,49-50,66-67,75-76,81H,12-15,27,30-31H2,1-7H3,(H,73,83)(H,74,82)(H,65,68,70).
What are the key properties of 3-(1,1-difluoroethyl)-N-[3-[[2-[6-[[2-[[3-(1,1-difluoroethyl)-5-[[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamoyl]phenyl]methylamino]cyclopropyl]-methylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-5-[[(4-hydroxycyclohexyl)amino]methyl]benzamide?
3-(1,1-difluoroethyl)-N-[3-[[2-[6-[[2-[[3-(1,1-difluoroethyl)-5-[[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamoyl]phenyl]methylamino]cyclopropyl]-methylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-5-[[(4-hydroxycyclohexyl)amino]methyl]benzamide has a molecular weight of 1135.29 g/mol, XLogP of 10.58, 21 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-N-[3-[[2-[6-[[2-[[3-(1,1-difluoroethyl)-5-[[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamoyl]phenyl]methylamino]cyclopropyl]-methylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-5-[[(4-hydroxycyclohexyl)amino]methyl]benzamide is sourced from PubChem (CID 143654168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).