4,4-dimethyl-3,3-bis[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2R)-1-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 87220083

IUPAC4,4-dimethyl-3,3-bis[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2R)-1-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@H]4CCCN4C)cc(C(F)(F)F)c3)c3ccccc3C(=O)Nc3ccccc3)C=C(C(F)(F)F)C2(C)C)n1
InChIInChI=1S/C61H60F6N12O5/c1-58(2)50(61(65,66)67)36-46(55(81)79(49-23-11-10-20-45(49)52(80)74-39-17-8-6-9-18-39)41-33-38(60(62,63)64)34-42(35-41)82-37-40-19-16-30-77(40)5)51(78-31-12-7-13-32-78)59(58,83-53-43(21-14-26-70-53)47-24-28-72-56(68-3)75-47)84-54-44(22-15-27-71-54)48-25-29-73-57(69-4)76-48/h6,8-11,14-15,17-18,20-29,33-36,40H,7,12-13,16,19,30-32,37H2,1-5H3,(H,74,80)(H,68,72,75)(H,69,73,76)/t40-/m1/s1
InChIKeyARTVTCKHGQHGGY-RRHRGVEJSA-N
MW1155.22 g/mol
LogP12.01
Rot. Bonds17

About 4,4-dimethyl-3,3-bis[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2R)-1-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)-1-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 87220083) 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)-1-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)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-N-[2-(phenylcarbamoyl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide
PubChem CID87220083
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)-1-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@H]4CCCN4C)cc(C(F)(F)F)c3)c3ccccc3C(=O)Nc3ccccc3)C=C(C(F)(F)F)C2(C)C)n1
InChIInChI=1S/C61H60F6N12O5/c1-58(2)50(61(65,66)67)36-46(55(81)79(49-23-11-10-20-45(49)52(80)74-39-17-8-6-9-18-39)41-33-38(60(62,63)64)34-42(35-41)82-37-40-19-16-30-77(40)5)51(78-31-12-7-13-32-78)59(58,83-53-43(21-14-26-70-53)47-24-28-72-56(68-3)75-47)84-54-44(22-15-27-71-54)48-25-29-73-57(69-4)76-48/h6,8-11,14-15,17-18,20-29,33-36,40H,7,12-13,16,19,30-32,37H2,1-5H3,(H,74,80)(H,68,72,75)(H,69,73,76)/t40-/m1/s1
InChIKeyARTVTCKHGQHGGY-RRHRGVEJSA-N
XLogP12.01
TPSA184.98 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001155.22
LogP ≤ 512.01
H-Bond Donors ≤ 53
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)-1-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)-1-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)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]-N-[2-(phenylcarbamoyl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide (CID 87220083) is 4,4-dimethyl-3,3-bis[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2R)-1-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)-1-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)-1-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@H]4CCCN4C)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)-1-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 ARTVTCKHGQHGGY-RRHRGVEJSA-N. The full InChI is InChI=1S/C61H60F6N12O5/c1-58(2)50(61(65,66)67)36-46(55(81)79(49-23-11-10-20-45(49)52(80)74-39-17-8-6-9-18-39)41-33-38(60(62,63)64)34-42(35-41)82-37-40-19-16-30-77(40)5)51(78-31-12-7-13-32-78)59(58,83-53-43(21-14-26-70-53)47-24-28-72-56(68-3)75-47)84-54-44(22-15-27-71-54)48-25-29-73-57(69-4)76-48/h6,8-11,14-15,17-18,20-29,33-36,40H,7,12-13,16,19,30-32,37H2,1-5H3,(H,74,80)(H,68,72,75)(H,69,73,76)/t40-/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)-1-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)-1-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 12.01, 17 rotatable bonds, 3 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)-1-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 87220083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).