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

C29H32F6N6O2 — CID 42634954

IUPACcyclopentyl (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)OC1CCCC1
InChIInChI=1S/C29H32F6N6O2/c1-3-23-11-24(17-41(23)27(42)43-25-6-4-5-7-25)40(26-36-12-19(13-37-26)20-14-38-39(2)16-20)15-18-8-21(28(30,31)32)10-22(9-18)29(33,34)35/h8-10,12-14,16,23-25H,3-7,11,15,17H2,1-2H3/t23-,24+/m1/s1
InChIKeyWXTYURFXSJCFMZ-RPWUZVMVSA-N
MW610.60 g/mol
LogP6.85
Rot. Bonds7

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

cyclopentyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate (PubChem CID 42634954) has the molecular formula C29H32F6N6O2 and a molecular weight of 610.60 g/mol. Its IUPAC name is cyclopentyl (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 Namecyclopentyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
PubChem CID42634954
Molecular FormulaC29H32F6N6O2
Molecular Weight610.60 g/mol
Exact Mass610.25
IUPAC Namecyclopentyl (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)OC1CCCC1
InChIInChI=1S/C29H32F6N6O2/c1-3-23-11-24(17-41(23)27(42)43-25-6-4-5-7-25)40(26-36-12-19(13-37-26)20-14-38-39(2)16-20)15-18-8-21(28(30,31)32)10-22(9-18)29(33,34)35/h8-10,12-14,16,23-25H,3-7,11,15,17H2,1-2H3/t23-,24+/m1/s1
InChIKeyWXTYURFXSJCFMZ-RPWUZVMVSA-N
XLogP6.85
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.60
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (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 cyclopentyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate (CID 42634954) is cyclopentyl (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 cyclopentyl (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 cyclopentyl (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)OC1CCCC1.
What is the InChIKey of cyclopentyl (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 WXTYURFXSJCFMZ-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H32F6N6O2/c1-3-23-11-24(17-41(23)27(42)43-25-6-4-5-7-25)40(26-36-12-19(13-37-26)20-14-38-39(2)16-20)15-18-8-21(28(30,31)32)10-22(9-18)29(33,34)35/h8-10,12-14,16,23-25H,3-7,11,15,17H2,1-2H3/t23-,24+/m1/s1.
What are the key properties of cyclopentyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate?
cyclopentyl (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 610.60 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (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 42634954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).