N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine

C32H31F9N6O — CID 59614355

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-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)CN1c1ccc(C(F)(F)F)cc1COC
InChIInChI=1S/C32H31F9N6O/c1-4-26-11-27(17-46(26)28-6-5-23(30(33,34)35)9-20(28)18-48-3)47(29-42-12-21(13-43-29)22-14-44-45(2)16-22)15-19-7-24(31(36,37)38)10-25(8-19)32(39,40)41/h5-10,12-14,16,26-27H,4,11,15,17-18H2,1-3H3/t26-,27+/m1/s1
InChIKeyLNEHWNGJLIWXKT-SXOMAYOGSA-N
MW686.62 g/mol
LogP8.14
Rot. Bonds9

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 59614355) has the molecular formula C32H31F9N6O and a molecular weight of 686.62 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID59614355
Molecular FormulaC32H31F9N6O
Molecular Weight686.62 g/mol
Exact Mass686.24
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-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)CN1c1ccc(C(F)(F)F)cc1COC
InChIInChI=1S/C32H31F9N6O/c1-4-26-11-27(17-46(26)28-6-5-23(30(33,34)35)9-20(28)18-48-3)47(29-42-12-21(13-43-29)22-14-44-45(2)16-22)15-19-7-24(31(36,37)38)10-25(8-19)32(39,40)41/h5-10,12-14,16,26-27H,4,11,15,17-18H2,1-3H3/t26-,27+/m1/s1
InChIKeyLNEHWNGJLIWXKT-SXOMAYOGSA-N
XLogP8.14
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.62
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 59614355) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-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)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-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)CN1c1ccc(C(F)(F)F)cc1COC.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is LNEHWNGJLIWXKT-SXOMAYOGSA-N. The full InChI is InChI=1S/C32H31F9N6O/c1-4-26-11-27(17-46(26)28-6-5-23(30(33,34)35)9-20(28)18-48-3)47(29-42-12-21(13-43-29)22-14-44-45(2)16-22)15-19-7-24(31(36,37)38)10-25(8-19)32(39,40)41/h5-10,12-14,16,26-27H,4,11,15,17-18H2,1-3H3/t26-,27+/m1/s1.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 686.62 g/mol, XLogP of 8.14, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 59614355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).