tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[3-(difluoromethyl)-4,5-difluorophenyl]-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[3-(difluoromethyl)-4,5-difluorophenyl]carbamate

C49H52F8N10O7 — CID 158413531

About tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[3-(difluoromethyl)-4,5-difluorophenyl]-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[3-(difluoromethyl)-4,5-difluorophenyl]carbamate

tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[3-(difluoromethyl)-4,5-difluorophenyl]-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[3-(difluoromethyl)-4,5-difluorophenyl]carbamate (PubChem CID 158413531) has the molecular formula C49H52F8N10O7 and a molecular weight of 1045.00 g/mol. Its IUPAC name is tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[3-(difluoromethyl)-4,5-difluorophenyl]-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[3-(difluoromethyl)-4,5-difluorophenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[3-(difluoromethyl)-4,5-difluorophenyl]-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[3-(difluoromethyl)-4,5-difluorophenyl]carbamate
• PubChem CID: 158413531
• Molecular Formula: C49H52F8N10O7
• Molecular Weight: 1045.00 g/mol
• Exact Mass: 1044.39
• IUPAC Name: tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[3-(difluoromethyl)-4,5-difluorophenyl]-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[3-(difluoromethyl)-4,5-difluorophenyl]carbamate
• SMILES: C[C@H]1Cn2ncc(N3CCCC3=O)c2CN1C(=O)Nc1cc(F)c(F)c(C(F)F)c1.C[C@H]1Cn2ncc(N3CCCC3=O)c2CN1C(=O)OC(C)(C)C.O=C(Nc1cc(F)c(F)c(C(F)F)c1)Oc1ccccc1
• InChI: InChI=1S/C19H19F4N5O2.C16H24N4O3.C14H9F4NO2/c1-10-8-28-15(14(7-24-28)26-4-2-3-16(26)29)9-27(10)19(30)25-11-5-12(18(22)23)17(21)13(20)6-11;1-11-9-20-13(10-19(11)15(22)23-16(2,3)4)12(8-17-20)18-7-5-6-14(18)21;15-11-7-8(6-10(12(11)16)13(17)18)19-14(20)21-9-4-2-1-3-5-9/h5-7,10,18H,2-4,8-9H2,1H3,(H,25,30);8,11H,5-7,9-10H2,1-4H3;1-7,13H,(H,19,20)/t10-;11-;/m00./s1
• InChIKey: GZPGYVKNMVNLEB-XCPONSOVSA-N
• XLogP: 10.32
• TPSA: 176.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.00
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[3-(difluoromethyl)-4,5-difluorophenyl]-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[3-(difluoromethyl)-4,5-difluorophenyl]carbamate?

The IUPAC name of tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[3-(difluoromethyl)-4,5-difluorophenyl]-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[3-(difluoromethyl)-4,5-difluorophenyl]carbamate (CID 158413531) is tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[3-(difluoromethyl)-4,5-difluorophenyl]-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[3-(difluoromethyl)-4,5-difluorophenyl]carbamate.

What is the SMILES notation for tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[3-(difluoromethyl)-4,5-difluorophenyl]-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[3-(difluoromethyl)-4,5-difluorophenyl]carbamate?

The canonical SMILES for tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[3-(difluoromethyl)-4,5-difluorophenyl]-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[3-(difluoromethyl)-4,5-difluorophenyl]carbamate is C[C@H]1Cn2ncc(N3CCCC3=O)c2CN1C(=O)Nc1cc(F)c(F)c(C(F)F)c1.C[C@H]1Cn2ncc(N3CCCC3=O)c2CN1C(=O)OC(C)(C)C.O=C(Nc1cc(F)c(F)c(C(F)F)c1)Oc1ccccc1.

What is the InChIKey of tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[3-(difluoromethyl)-4,5-difluorophenyl]-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[3-(difluoromethyl)-4,5-difluorophenyl]carbamate?

The InChIKey is GZPGYVKNMVNLEB-XCPONSOVSA-N. The full InChI is InChI=1S/C19H19F4N5O2.C16H24N4O3.C14H9F4NO2/c1-10-8-28-15(14(7-24-28)26-4-2-3-16(26)29)9-27(10)19(30)25-11-5-12(18(22)23)17(21)13(20)6-11;1-11-9-20-13(10-19(11)15(22)23-16(2,3)4)12(8-17-20)18-7-5-6-14(18)21;15-11-7-8(6-10(12(11)16)13(17)18)19-14(20)21-9-4-2-1-3-5-9/h5-7,10,18H,2-4,8-9H2,1H3,(H,25,30);8,11H,5-7,9-10H2,1-4H3;1-7,13H,(H,19,20)/t10-;11-;/m00./s1.

What are the key properties of tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[3-(difluoromethyl)-4,5-difluorophenyl]-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[3-(difluoromethyl)-4,5-difluorophenyl]carbamate?

tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[3-(difluoromethyl)-4,5-difluorophenyl]-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[3-(difluoromethyl)-4,5-difluorophenyl]carbamate has a molecular weight of 1045.00 g/mol, XLogP of 10.32, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[3-(difluoromethyl)-4,5-difluorophenyl]-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[3-(difluoromethyl)-4,5-difluorophenyl]carbamate is sourced from PubChem (CID 158413531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).