3-(4-amino-2-oxopyrrolidin-1-yl)-N-[2-(difluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;methane;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate

C31H33F4N9O4 — CID 145121432

IUPAC3-(4-amino-2-oxopyrrolidin-1-yl)-N-[2-(difluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;methane;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate
SMILESC.NC1CC(=O)N(c2cnn3c2CN(C(=O)Nc2ccnc(C(F)F)c2)CC3)C1.O=C(Nc1ccnc(C(F)F)c1)Oc1ccccc1
InChIInChI=1S/C17H19F2N7O2.C13H10F2N2O2.CH4/c18-16(19)12-6-11(1-2-21-12)23-17(28)24-3-4-26-14(9-24)13(7-22-26)25-8-10(20)5-15(25)27;14-12(15)11-8-9(6-7-16-11)17-13(18)19-10-4-2-1-3-5-10;/h1-2,6-7,10,16H,3-5,8-9,20H2,(H,21,23,28);1-8,12H,(H,16,17,18);1H4
InChIKeyHBJIHGUBTTXEQH-UHFFFAOYSA-N
MW671.66 g/mol
LogP5.59
Rot. Bonds6

About 3-(4-amino-2-oxopyrrolidin-1-yl)-N-[2-(difluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;methane;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate

3-(4-amino-2-oxopyrrolidin-1-yl)-N-[2-(difluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;methane;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate (PubChem CID 145121432) has the molecular formula C31H33F4N9O4 and a molecular weight of 671.66 g/mol. Its IUPAC name is 3-(4-amino-2-oxopyrrolidin-1-yl)-N-[2-(difluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;methane;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate.

Molecular Properties

Compound Name3-(4-amino-2-oxopyrrolidin-1-yl)-N-[2-(difluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;methane;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate
PubChem CID145121432
Molecular FormulaC31H33F4N9O4
Molecular Weight671.66 g/mol
Exact Mass671.26
IUPAC Name3-(4-amino-2-oxopyrrolidin-1-yl)-N-[2-(difluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;methane;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate
SMILESC.NC1CC(=O)N(c2cnn3c2CN(C(=O)Nc2ccnc(C(F)F)c2)CC3)C1.O=C(Nc1ccnc(C(F)F)c1)Oc1ccccc1
InChIInChI=1S/C17H19F2N7O2.C13H10F2N2O2.CH4/c18-16(19)12-6-11(1-2-21-12)23-17(28)24-3-4-26-14(9-24)13(7-22-26)25-8-10(20)5-15(25)27;14-12(15)11-8-9(6-7-16-11)17-13(18)19-10-4-2-1-3-5-10;/h1-2,6-7,10,16H,3-5,8-9,20H2,(H,21,23,28);1-8,12H,(H,16,17,18);1H4
InChIKeyHBJIHGUBTTXEQH-UHFFFAOYSA-N
XLogP5.59
TPSA160.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.66
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-(4-amino-2-oxopyrrolidin-1-yl)-N-[2-(difluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;methane;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate with MolForge

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Related Compounds

tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate;4-(trifluoromethyl)pyrrolidin-2-one
CID 157443483
1-[6-(2,3-Difluorophenoxy)-3-pyridinyl]-3-[5-methyl-1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea
CID 155950119
3-(4-cyano-2-oxopyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;ethane;phenyl N-(3,4,5-trifluorophenyl)carbamate
CID 145121272
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
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
tert-butyl (6S)-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[2-(difluoromethyl)-4-pyridinyl]-3-[(4S)-4-methoxy-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate
CID 158637373
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)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate
CID 160331454
tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;cyclopentanone;(6S)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate
CID 161452700
Phenyl 4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)pyrazolo[1,5-a]pyridin-5-yl]methyl]piperidine-1-carboxylate
CID 168090005

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-oxopyrrolidin-1-yl)-N-[2-(difluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;methane;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate?
The IUPAC name of 3-(4-amino-2-oxopyrrolidin-1-yl)-N-[2-(difluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;methane;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate (CID 145121432) is 3-(4-amino-2-oxopyrrolidin-1-yl)-N-[2-(difluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;methane;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate.
What is the SMILES notation for 3-(4-amino-2-oxopyrrolidin-1-yl)-N-[2-(difluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;methane;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate?
The canonical SMILES for 3-(4-amino-2-oxopyrrolidin-1-yl)-N-[2-(difluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;methane;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate is C.NC1CC(=O)N(c2cnn3c2CN(C(=O)Nc2ccnc(C(F)F)c2)CC3)C1.O=C(Nc1ccnc(C(F)F)c1)Oc1ccccc1.
What is the InChIKey of 3-(4-amino-2-oxopyrrolidin-1-yl)-N-[2-(difluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;methane;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate?
The InChIKey is HBJIHGUBTTXEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N7O2.C13H10F2N2O2.CH4/c18-16(19)12-6-11(1-2-21-12)23-17(28)24-3-4-26-14(9-24)13(7-22-26)25-8-10(20)5-15(25)27;14-12(15)11-8-9(6-7-16-11)17-13(18)19-10-4-2-1-3-5-10;/h1-2,6-7,10,16H,3-5,8-9,20H2,(H,21,23,28);1-8,12H,(H,16,17,18);1H4.
What are the key properties of 3-(4-amino-2-oxopyrrolidin-1-yl)-N-[2-(difluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;methane;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate?
3-(4-amino-2-oxopyrrolidin-1-yl)-N-[2-(difluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;methane;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate has a molecular weight of 671.66 g/mol, XLogP of 5.59, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-oxopyrrolidin-1-yl)-N-[2-(difluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;methane;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate is sourced from PubChem (CID 145121432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).