propan-2-yl (3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate

C24H26ClF3N6O2 — CID 42633159

IUPACpropan-2-yl (3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)OC(=O)N1CC[C@H](N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C1
InChIInChI=1S/C24H26ClF3N6O2/c1-15(2)36-23(35)33-5-4-21(14-33)34(12-16-6-19(24(26,27)28)8-20(25)7-16)22-29-9-17(10-30-22)18-11-31-32(3)13-18/h6-11,13,15,21H,4-5,12,14H2,1-3H3/t21-/m0/s1
InChIKeyKSSFTZFSJXZNMU-NRFANRHFSA-N
MW522.96 g/mol
LogP5.18
Rot. Bonds6

About propan-2-yl (3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate

propan-2-yl (3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 42633159) has the molecular formula C24H26ClF3N6O2 and a molecular weight of 522.96 g/mol. Its IUPAC name is propan-2-yl (3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
PubChem CID42633159
Molecular FormulaC24H26ClF3N6O2
Molecular Weight522.96 g/mol
Exact Mass522.18
IUPAC Namepropan-2-yl (3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)OC(=O)N1CC[C@H](N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C1
InChIInChI=1S/C24H26ClF3N6O2/c1-15(2)36-23(35)33-5-4-21(14-33)34(12-16-6-19(24(26,27)28)8-20(25)7-16)22-29-9-17(10-30-22)18-11-31-32(3)13-18/h6-11,13,15,21H,4-5,12,14H2,1-3H3/t21-/m0/s1
InChIKeyKSSFTZFSJXZNMU-NRFANRHFSA-N
XLogP5.18
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.96
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate (CID 42633159) is propan-2-yl (3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate is CC(C)OC(=O)N1CC[C@H](N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C1.
What is the InChIKey of propan-2-yl (3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is KSSFTZFSJXZNMU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26ClF3N6O2/c1-15(2)36-23(35)33-5-4-21(14-33)34(12-16-6-19(24(26,27)28)8-20(25)7-16)22-29-9-17(10-30-22)18-11-31-32(3)13-18/h6-11,13,15,21H,4-5,12,14H2,1-3H3/t21-/m0/s1.
What are the key properties of propan-2-yl (3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
propan-2-yl (3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 522.96 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 42633159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).