(3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate

C30H34F6N6O4 — CID 42634420

IUPAC(3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OCC(C)(C)C(=O)OC
InChIInChI=1S/C30H34F6N6O4/c1-6-23-10-24(16-42(23)27(44)46-17-28(2,3)25(43)45-5)41(26-37-11-19(12-38-26)20-13-39-40(4)15-20)14-18-7-21(29(31,32)33)9-22(8-18)30(34,35)36/h7-9,11-13,15,23-24H,6,10,14,16-17H2,1-5H3/t23-,24+/m1/s1
InChIKeyYMAQYUZJOFFTQE-RPWUZVMVSA-N
MW656.63 g/mol
LogP6.11
Rot. Bonds9

About (3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate

(3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate (PubChem CID 42634420) has the molecular formula C30H34F6N6O4 and a molecular weight of 656.63 g/mol. Its IUPAC name is (3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
PubChem CID42634420
Molecular FormulaC30H34F6N6O4
Molecular Weight656.63 g/mol
Exact Mass656.25
IUPAC Name(3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OCC(C)(C)C(=O)OC
InChIInChI=1S/C30H34F6N6O4/c1-6-23-10-24(16-42(23)27(44)46-17-28(2,3)25(43)45-5)41(26-37-11-19(12-38-26)20-13-39-40(4)15-20)14-18-7-21(29(31,32)33)9-22(8-18)30(34,35)36/h7-9,11-13,15,23-24H,6,10,14,16-17H2,1-5H3/t23-,24+/m1/s1
InChIKeyYMAQYUZJOFFTQE-RPWUZVMVSA-N
XLogP6.11
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.63
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate?
The IUPAC name of (3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate (CID 42634420) is (3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for (3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for (3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OCC(C)(C)C(=O)OC.
What is the InChIKey of (3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate?
The InChIKey is YMAQYUZJOFFTQE-RPWUZVMVSA-N. The full InChI is InChI=1S/C30H34F6N6O4/c1-6-23-10-24(16-42(23)27(44)46-17-28(2,3)25(43)45-5)41(26-37-11-19(12-38-26)20-13-39-40(4)15-20)14-18-7-21(29(31,32)33)9-22(8-18)30(34,35)36/h7-9,11-13,15,23-24H,6,10,14,16-17H2,1-5H3/t23-,24+/m1/s1.
What are the key properties of (3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate?
(3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate has a molecular weight of 656.63 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 42634420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).