tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate

C33H43F3N8O3 — CID 118139807

IUPACtert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2cc(Nc3nccc(-c4ccc(CNC(=O)N5CCC(C(C)(C)C)C5)c(C(F)(F)F)c4)n3)cn2)C1
InChIInChI=1S/C33H43F3N8O3/c1-31(2,3)23-10-13-42(18-23)29(45)38-16-22-8-7-21(15-26(22)33(34,35)36)27-9-12-37-28(41-27)40-24-17-39-44(19-24)25-11-14-43(20-25)30(46)47-32(4,5)6/h7-9,12,15,17,19,23,25H,10-11,13-14,16,18,20H2,1-6H3,(H,38,45)(H,37,40,41)/t23?,25-/m0/s1
InChIKeyWREZSVRVFRRPAM-YNMFNDETSA-N
MW656.75 g/mol
LogP6.86
Rot. Bonds6

About tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 118139807) has the molecular formula C33H43F3N8O3 and a molecular weight of 656.75 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID118139807
Molecular FormulaC33H43F3N8O3
Molecular Weight656.75 g/mol
Exact Mass656.34
IUPAC Nametert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2cc(Nc3nccc(-c4ccc(CNC(=O)N5CCC(C(C)(C)C)C5)c(C(F)(F)F)c4)n3)cn2)C1
InChIInChI=1S/C33H43F3N8O3/c1-31(2,3)23-10-13-42(18-23)29(45)38-16-22-8-7-21(15-26(22)33(34,35)36)27-9-12-37-28(41-27)40-24-17-39-44(19-24)25-11-14-43(20-25)30(46)47-32(4,5)6/h7-9,12,15,17,19,23,25H,10-11,13-14,16,18,20H2,1-6H3,(H,38,45)(H,37,40,41)/t23?,25-/m0/s1
InChIKeyWREZSVRVFRRPAM-YNMFNDETSA-N
XLogP6.86
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.75
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 118139807) is tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](n2cc(Nc3nccc(-c4ccc(CNC(=O)N5CCC(C(C)(C)C)C5)c(C(F)(F)F)c4)n3)cn2)C1.
What is the InChIKey of tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is WREZSVRVFRRPAM-YNMFNDETSA-N. The full InChI is InChI=1S/C33H43F3N8O3/c1-31(2,3)23-10-13-42(18-23)29(45)38-16-22-8-7-21(15-26(22)33(34,35)36)27-9-12-37-28(41-27)40-24-17-39-44(19-24)25-11-14-43(20-25)30(46)47-32(4,5)6/h7-9,12,15,17,19,23,25H,10-11,13-14,16,18,20H2,1-6H3,(H,38,45)(H,37,40,41)/t23?,25-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 656.75 g/mol, XLogP of 6.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118139807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).