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 — IUPAC name, SMILES, InChIKey & properties

Name: 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 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 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

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 (PubChem CID 158637373) has the molecular formula C49H58F4N12O9 and a molecular weight of 1035.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	158637373
Molecular Formula	C49H58F4N12O9
Molecular Weight	1035.07 g/mol
Exact Mass	1034.44
IUPAC Name	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
SMILES	CO[C@H]1CC(=O)N(c2cnn3c2CN(C(=O)Nc2ccnc(C(F)F)c2)[C@@H](C)C3)C1.CO[C@H]1CC(=O)N(c2cnn3c2CN(C(=O)OC(C)(C)C)[C@@H](C)C3)C1.O=C(Nc1ccnc(C(F)F)c1)Oc1ccccc1
InChI	InChI=1S/C19H22F2N6O3.C17H26N4O4.C13H10F2N2O2/c1-11-8-27-16(15(7-23-27)26-9-13(30-2)6-17(26)28)10-25(11)19(29)24-12-3-4-22-14(5-12)18(20)21;1-11-8-21-14(10-19(11)16(23)25-17(2,3)4)13(7-18-21)20-9-12(24-5)6-15(20)22;14-12(15)11-8-9(6-7-16-11)17-13(18)19-10-4-2-1-3-5-10/h3-5,7,11,13,18H,6,8-10H2,1-2H3,(H,22,24,29);7,11-12H,6,8-10H2,1-5H3;1-8,12H,(H,16,17,18)/t11-,13-;11-,12-;/m00./s1
InChIKey	HZXZQFIIZWUBFI-DFFLHENKSA-N
XLogP	7.81
TPSA	220.71 Å²
H-Bond Donors	2
H-Bond Acceptors	15
Rotatable Bonds	9
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.07
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CO[C@H]1CC(=O)N(c2cnn3c2CN(C(=O)Nc2ccnc(C(F)F)c2)[C@@H](C)C3)C1.CO[C@H]1CC(=O)N(c2cnn3c2CN(C(=O)OC(C)(C)C)[C@@H](C)C3)C1.O=C(Nc1ccnc(C(F)F)c1)Oc1ccccc1.

What is the InChIKey of 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?

The InChIKey is HZXZQFIIZWUBFI-DFFLHENKSA-N. The full InChI is InChI=1S/C19H22F2N6O3.C17H26N4O4.C13H10F2N2O2/c1-11-8-27-16(15(7-23-27)26-9-13(30-2)6-17(26)28)10-25(11)19(29)24-12-3-4-22-14(5-12)18(20)21;1-11-8-21-14(10-19(11)16(23)25-17(2,3)4)13(7-18-21)20-9-12(24-5)6-15(20)22;14-12(15)11-8-9(6-7-16-11)17-13(18)19-10-4-2-1-3-5-10/h3-5,7,11,13,18H,6,8-10H2,1-2H3,(H,22,24,29);7,11-12H,6,8-10H2,1-5H3;1-8,12H,(H,16,17,18)/t11-,13-;11-,12-;/m00./s1.

What are the key properties of 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?

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158637373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).