tert-butyl N-[2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-methylpropyl]carbamate

C26H32F2N6O3 — CID 66848131

IUPACtert-butyl N-[2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-methylpropyl]carbamate
SMILESCC(C)(CNC(=O)OC(C)(C)C)NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12
InChIInChI=1S/C26H32F2N6O3/c1-25(2,3)37-24(36)29-15-26(4,5)32-23(35)18-14-30-34-12-10-21(31-22(18)34)33-11-6-7-20(33)17-13-16(27)8-9-19(17)28/h8-10,12-14,20H,6-7,11,15H2,1-5H3,(H,29,36)(H,32,35)/t20-/m1/s1
InChIKeyCSCIHROXIGRNTH-HXUWFJFHSA-N
MW514.58 g/mol
LogP4.38
Rot. Bonds6

About tert-butyl N-[2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-methylpropyl]carbamate

tert-butyl N-[2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-methylpropyl]carbamate (PubChem CID 66848131) has the molecular formula C26H32F2N6O3 and a molecular weight of 514.58 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-methylpropyl]carbamate
PubChem CID66848131
Molecular FormulaC26H32F2N6O3
Molecular Weight514.58 g/mol
Exact Mass514.25
IUPAC Nametert-butyl N-[2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-methylpropyl]carbamate
SMILESCC(C)(CNC(=O)OC(C)(C)C)NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12
InChIInChI=1S/C26H32F2N6O3/c1-25(2,3)37-24(36)29-15-26(4,5)32-23(35)18-14-30-34-12-10-21(31-22(18)34)33-11-6-7-20(33)17-13-16(27)8-9-19(17)28/h8-10,12-14,20H,6-7,11,15H2,1-5H3,(H,29,36)(H,32,35)/t20-/m1/s1
InChIKeyCSCIHROXIGRNTH-HXUWFJFHSA-N
XLogP4.38
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-methylpropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-methylpropyl]carbamate (CID 66848131) is tert-butyl N-[2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-methylpropyl]carbamate is CC(C)(CNC(=O)OC(C)(C)C)NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12.
What is the InChIKey of tert-butyl N-[2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-methylpropyl]carbamate?
The InChIKey is CSCIHROXIGRNTH-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H32F2N6O3/c1-25(2,3)37-24(36)29-15-26(4,5)32-23(35)18-14-30-34-12-10-21(31-22(18)34)33-11-6-7-20(33)17-13-16(27)8-9-19(17)28/h8-10,12-14,20H,6-7,11,15H2,1-5H3,(H,29,36)(H,32,35)/t20-/m1/s1.
What are the key properties of tert-butyl N-[2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-methylpropyl]carbamate?
tert-butyl N-[2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-methylpropyl]carbamate has a molecular weight of 514.58 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-methylpropyl]carbamate is sourced from PubChem (CID 66848131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).