tert-butyl (6S)-3-(4-cyano-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-3-(4-cyano-2-oxopyrrolidin-1-yl)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate — IUPAC name, SMILES, InChIKey & properties

Name: tert-butyl (6S)-3-(4-cyano-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-3-(4-cyano-2-oxopyrrolidin-1-yl)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

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

tert-butyl (6S)-3-(4-cyano-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-3-(4-cyano-2-oxopyrrolidin-1-yl)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate (PubChem CID 158172398) has the molecular formula C49H52F4N14O7 and a molecular weight of 1025.04 g/mol. Its IUPAC name is tert-butyl (6S)-3-(4-cyano-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-3-(4-cyano-2-oxopyrrolidin-1-yl)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate.

Molecular Properties

Compound Name	tert-butyl (6S)-3-(4-cyano-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-3-(4-cyano-2-oxopyrrolidin-1-yl)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate
PubChem CID	158172398
Molecular Formula	C49H52F4N14O7
Molecular Weight	1025.04 g/mol
Exact Mass	1024.41
IUPAC Name	tert-butyl (6S)-3-(4-cyano-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-3-(4-cyano-2-oxopyrrolidin-1-yl)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate
SMILES	C[C@H]1Cn2ncc(N3CC(C#N)CC3=O)c2CN1C(=O)Nc1ccnc(C(F)F)c1.C[C@H]1Cn2ncc(N3CC(C#N)CC3=O)c2CN1C(=O)OC(C)(C)C.O=C(Nc1ccnc(C(F)F)c1)Oc1ccccc1
InChI	InChI=1S/C19H19F2N7O2.C17H23N5O3.C13H10F2N2O2/c1-11-8-28-16(15(7-24-28)27-9-12(6-22)4-17(27)29)10-26(11)19(30)25-13-2-3-23-14(5-13)18(20)21;1-11-8-22-14(10-20(11)16(24)25-17(2,3)4)13(7-19-22)21-9-12(6-18)5-15(21)23;14-12(15)11-8-9(6-7-16-11)17-13(18)19-10-4-2-1-3-5-10/h2-3,5,7,11-12,18H,4,8-10H2,1H3,(H,23,25,30);7,11-12H,5,8-10H2,1-4H3;1-8,12H,(H,16,17,18)/t2*11-,12?;/m00./s1
InChIKey	FXPOGSVQJCDBKQ-JKNSRQSJSA-N
XLogP	8.06
TPSA	249.83 Å²
H-Bond Donors	2
H-Bond Acceptors	15
Rotatable Bonds	7
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.04
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

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

The IUPAC name of tert-butyl (6S)-3-(4-cyano-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-3-(4-cyano-2-oxopyrrolidin-1-yl)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate (CID 158172398) is tert-butyl (6S)-3-(4-cyano-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-3-(4-cyano-2-oxopyrrolidin-1-yl)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate.

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

The canonical SMILES for tert-butyl (6S)-3-(4-cyano-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-3-(4-cyano-2-oxopyrrolidin-1-yl)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate is C[C@H]1Cn2ncc(N3CC(C#N)CC3=O)c2CN1C(=O)Nc1ccnc(C(F)F)c1.C[C@H]1Cn2ncc(N3CC(C#N)CC3=O)c2CN1C(=O)OC(C)(C)C.O=C(Nc1ccnc(C(F)F)c1)Oc1ccccc1.

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

The InChIKey is FXPOGSVQJCDBKQ-JKNSRQSJSA-N. The full InChI is InChI=1S/C19H19F2N7O2.C17H23N5O3.C13H10F2N2O2/c1-11-8-28-16(15(7-24-28)27-9-12(6-22)4-17(27)29)10-26(11)19(30)25-13-2-3-23-14(5-13)18(20)21;1-11-8-22-14(10-20(11)16(24)25-17(2,3)4)13(7-19-22)21-9-12(6-18)5-15(21)23;14-12(15)11-8-9(6-7-16-11)17-13(18)19-10-4-2-1-3-5-10/h2-3,5,7,11-12,18H,4,8-10H2,1H3,(H,23,25,30);7,11-12H,5,8-10H2,1-4H3;1-8,12H,(H,16,17,18)/t2*11-,12?;/m00./s1.

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

Where does this data come from?

All data for tert-butyl (6S)-3-(4-cyano-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-3-(4-cyano-2-oxopyrrolidin-1-yl)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate is sourced from PubChem (CID 158172398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).