N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine

C33H36ClF6N9O — CID 59614417

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(N2CCC(OC)CC2)ncc1Cl
InChIInChI=1S/C33H36ClF6N9O/c1-4-25-12-26(19-48(25)29-28(34)16-43-31(45-29)47-7-5-27(50-3)6-8-47)49(30-41-13-21(14-42-30)22-15-44-46(2)18-22)17-20-9-23(32(35,36)37)11-24(10-20)33(38,39)40/h9-11,13-16,18,25-27H,4-8,12,17,19H2,1-3H3/t25-,26+/m1/s1
InChIKeyHUFOGTZRFHTJNL-FTJBHMTQSA-N
MW724.15 g/mol
LogP7.04
Rot. Bonds9

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 59614417) has the molecular formula C33H36ClF6N9O and a molecular weight of 724.15 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID59614417
Molecular FormulaC33H36ClF6N9O
Molecular Weight724.15 g/mol
Exact Mass723.26
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(N2CCC(OC)CC2)ncc1Cl
InChIInChI=1S/C33H36ClF6N9O/c1-4-25-12-26(19-48(25)29-28(34)16-43-31(45-29)47-7-5-27(50-3)6-8-47)49(30-41-13-21(14-42-30)22-15-44-46(2)18-22)17-20-9-23(32(35,36)37)11-24(10-20)33(38,39)40/h9-11,13-16,18,25-27H,4-8,12,17,19H2,1-3H3/t25-,26+/m1/s1
InChIKeyHUFOGTZRFHTJNL-FTJBHMTQSA-N
XLogP7.04
TPSA88.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.15
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 59614417) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1nc(N2CCC(OC)CC2)ncc1Cl.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is HUFOGTZRFHTJNL-FTJBHMTQSA-N. The full InChI is InChI=1S/C33H36ClF6N9O/c1-4-25-12-26(19-48(25)29-28(34)16-43-31(45-29)47-7-5-27(50-3)6-8-47)49(30-41-13-21(14-42-30)22-15-44-46(2)18-22)17-20-9-23(32(35,36)37)11-24(10-20)33(38,39)40/h9-11,13-16,18,25-27H,4-8,12,17,19H2,1-3H3/t25-,26+/m1/s1.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 724.15 g/mol, XLogP of 7.04, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-1-[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 59614417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).