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

C29H32F6N6O3 — CID 42634951

IUPAC(3-methyloxetan-3-yl)methyl (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)OCC1(C)COC1
InChIInChI=1S/C29H32F6N6O3/c1-4-23-8-24(14-41(23)26(42)44-17-27(2)15-43-16-27)40(25-36-9-19(10-37-25)20-11-38-39(3)13-20)12-18-5-21(28(30,31)32)7-22(6-18)29(33,34)35/h5-7,9-11,13,23-24H,4,8,12,14-17H2,1-3H3/t23-,24+/m1/s1
InChIKeyFWAMMMYVIGVULM-RPWUZVMVSA-N
MW626.60 g/mol
LogP5.95
Rot. Bonds8

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

(3-methyloxetan-3-yl)methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate (PubChem CID 42634951) has the molecular formula C29H32F6N6O3 and a molecular weight of 626.60 g/mol. Its IUPAC name is (3-methyloxetan-3-yl)methyl (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-methyloxetan-3-yl)methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
PubChem CID42634951
Molecular FormulaC29H32F6N6O3
Molecular Weight626.60 g/mol
Exact Mass626.24
IUPAC Name(3-methyloxetan-3-yl)methyl (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)OCC1(C)COC1
InChIInChI=1S/C29H32F6N6O3/c1-4-23-8-24(14-41(23)26(42)44-17-27(2)15-43-16-27)40(25-36-9-19(10-37-25)20-11-38-39(3)13-20)12-18-5-21(28(30,31)32)7-22(6-18)29(33,34)35/h5-7,9-11,13,23-24H,4,8,12,14-17H2,1-3H3/t23-,24+/m1/s1
InChIKeyFWAMMMYVIGVULM-RPWUZVMVSA-N
XLogP5.95
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.60
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3-methyloxetan-3-yl)methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-methyloxetan-3-yl)methyl (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-methyloxetan-3-yl)methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate (CID 42634951) is (3-methyloxetan-3-yl)methyl (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-methyloxetan-3-yl)methyl (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-methyloxetan-3-yl)methyl (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)OCC1(C)COC1.
What is the InChIKey of (3-methyloxetan-3-yl)methyl (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 FWAMMMYVIGVULM-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H32F6N6O3/c1-4-23-8-24(14-41(23)26(42)44-17-27(2)15-43-16-27)40(25-36-9-19(10-37-25)20-11-38-39(3)13-20)12-18-5-21(28(30,31)32)7-22(6-18)29(33,34)35/h5-7,9-11,13,23-24H,4,8,12,14-17H2,1-3H3/t23-,24+/m1/s1.
What are the key properties of (3-methyloxetan-3-yl)methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate?
(3-methyloxetan-3-yl)methyl (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 626.60 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxetan-3-yl)methyl (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 42634951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).