4,4-dimethyl-3,3-bis[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2R)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-N-[2-(phenylcarbamoyl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide

C61H60F6N12O5 — CID 87801664

IUPAC4,4-dimethyl-3,3-bis[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2R)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-N-[2-(phenylcarbamoyl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide
SMILESCNc1nccc(-c2cccnc2OC2(Oc3ncccc3-c3ccnc(NC)n3)C(N3CCCCC3)=C(C(=O)N(c3cc(OC[C@@]4(C)CCCN4)cc(C(F)(F)F)c3)c3ccccc3C(=O)Nc3ccccc3)C=C(C(F)(F)F)C2(C)C)n1
InChIInChI=1S/C61H60F6N12O5/c1-57(2)49(61(65,66)67)36-45(54(81)79(48-22-11-10-19-44(48)51(80)75-39-17-8-6-9-18-39)40-33-38(60(62,63)64)34-41(35-40)82-37-58(3)25-16-28-74-58)50(78-31-12-7-13-32-78)59(57,83-52-42(20-14-26-70-52)46-23-29-72-55(68-4)76-46)84-53-43(21-15-27-71-53)47-24-30-73-56(69-5)77-47/h6,8-11,14-15,17-24,26-27,29-30,33-36,74H,7,12-13,16,25,28,31-32,37H2,1-5H3,(H,75,80)(H,68,72,76)(H,69,73,77)/t58-/m1/s1
InChIKeyYQDQOPCLPAVMSY-QPUWJJAWSA-N
MW1155.22 g/mol
LogP12.05
Rot. Bonds17

About 4,4-dimethyl-3,3-bis[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2R)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-N-[2-(phenylcarbamoyl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide

4,4-dimethyl-3,3-bis[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2R)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-N-[2-(phenylcarbamoyl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 87801664) has the molecular formula C61H60F6N12O5 and a molecular weight of 1155.22 g/mol. Its IUPAC name is 4,4-dimethyl-3,3-bis[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2R)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-N-[2-(phenylcarbamoyl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4,4-dimethyl-3,3-bis[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2R)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-N-[2-(phenylcarbamoyl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide
PubChem CID87801664
Molecular FormulaC61H60F6N12O5
Molecular Weight1155.22 g/mol
Exact Mass1154.47
IUPAC Name4,4-dimethyl-3,3-bis[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2R)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-N-[2-(phenylcarbamoyl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide
SMILESCNc1nccc(-c2cccnc2OC2(Oc3ncccc3-c3ccnc(NC)n3)C(N3CCCCC3)=C(C(=O)N(c3cc(OC[C@@]4(C)CCCN4)cc(C(F)(F)F)c3)c3ccccc3C(=O)Nc3ccccc3)C=C(C(F)(F)F)C2(C)C)n1
InChIInChI=1S/C61H60F6N12O5/c1-57(2)49(61(65,66)67)36-45(54(81)79(48-22-11-10-19-44(48)51(80)75-39-17-8-6-9-18-39)40-33-38(60(62,63)64)34-41(35-40)82-37-58(3)25-16-28-74-58)50(78-31-12-7-13-32-78)59(57,83-52-42(20-14-26-70-52)46-23-29-72-55(68-4)76-46)84-53-43(21-15-27-71-53)47-24-30-73-56(69-5)77-47/h6,8-11,14-15,17-24,26-27,29-30,33-36,74H,7,12-13,16,25,28,31-32,37H2,1-5H3,(H,75,80)(H,68,72,76)(H,69,73,77)/t58-/m1/s1
InChIKeyYQDQOPCLPAVMSY-QPUWJJAWSA-N
XLogP12.05
TPSA193.77 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001155.22
LogP ≤ 512.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4,4-dimethyl-3,3-bis[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2R)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-N-[2-(phenylcarbamoyl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3,3-bis[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2R)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-N-[2-(phenylcarbamoyl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 4,4-dimethyl-3,3-bis[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2R)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-N-[2-(phenylcarbamoyl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide (CID 87801664) is 4,4-dimethyl-3,3-bis[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2R)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-N-[2-(phenylcarbamoyl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4,4-dimethyl-3,3-bis[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2R)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-N-[2-(phenylcarbamoyl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4,4-dimethyl-3,3-bis[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2R)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-N-[2-(phenylcarbamoyl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide is CNc1nccc(-c2cccnc2OC2(Oc3ncccc3-c3ccnc(NC)n3)C(N3CCCCC3)=C(C(=O)N(c3cc(OC[C@@]4(C)CCCN4)cc(C(F)(F)F)c3)c3ccccc3C(=O)Nc3ccccc3)C=C(C(F)(F)F)C2(C)C)n1.
What is the InChIKey of 4,4-dimethyl-3,3-bis[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2R)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-N-[2-(phenylcarbamoyl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is YQDQOPCLPAVMSY-QPUWJJAWSA-N. The full InChI is InChI=1S/C61H60F6N12O5/c1-57(2)49(61(65,66)67)36-45(54(81)79(48-22-11-10-19-44(48)51(80)75-39-17-8-6-9-18-39)40-33-38(60(62,63)64)34-41(35-40)82-37-58(3)25-16-28-74-58)50(78-31-12-7-13-32-78)59(57,83-52-42(20-14-26-70-52)46-23-29-72-55(68-4)76-46)84-53-43(21-15-27-71-53)47-24-30-73-56(69-5)77-47/h6,8-11,14-15,17-24,26-27,29-30,33-36,74H,7,12-13,16,25,28,31-32,37H2,1-5H3,(H,75,80)(H,68,72,76)(H,69,73,77)/t58-/m1/s1.
What are the key properties of 4,4-dimethyl-3,3-bis[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2R)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-N-[2-(phenylcarbamoyl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?
4,4-dimethyl-3,3-bis[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2R)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-N-[2-(phenylcarbamoyl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 1155.22 g/mol, XLogP of 12.05, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3,3-bis[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2R)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-N-[2-(phenylcarbamoyl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 87801664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).