tert-butyl N-[(3R,4R)-1-[4-[2-[(4R,9aS)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]ethyl]phenyl]-4-methoxypyrrolidin-3-yl]carbamate

C34H45FN8O3 — CID 155205988

IUPACtert-butyl N-[(3R,4R)-1-[4-[2-[(4R,9aS)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]ethyl]phenyl]-4-methoxypyrrolidin-3-yl]carbamate
SMILESCO[C@@H]1CN(c2ccc(CCN3CCN4[C@@H](C3)CN(c3ccc(C#N)n5ncc(F)c35)C[C@H]4C)cc2)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C34H45FN8O3/c1-23-18-41(30-11-10-26(16-36)43-32(30)28(35)17-37-43)20-27-19-39(14-15-42(23)27)13-12-24-6-8-25(9-7-24)40-21-29(31(22-40)45-5)38-33(44)46-34(2,3)4/h6-11,17,23,27,29,31H,12-15,18-22H2,1-5H3,(H,38,44)/t23-,27+,29-,31-/m1/s1
InChIKeyLAXLZSIOFLHADA-DTLDGLFWSA-N
MW632.79 g/mol
LogP3.51
Rot. Bonds7

About tert-butyl N-[(3R,4R)-1-[4-[2-[(4R,9aS)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]ethyl]phenyl]-4-methoxypyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,4R)-1-[4-[2-[(4R,9aS)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]ethyl]phenyl]-4-methoxypyrrolidin-3-yl]carbamate (PubChem CID 155205988) has the molecular formula C34H45FN8O3 and a molecular weight of 632.79 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-1-[4-[2-[(4R,9aS)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]ethyl]phenyl]-4-methoxypyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-1-[4-[2-[(4R,9aS)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]ethyl]phenyl]-4-methoxypyrrolidin-3-yl]carbamate
PubChem CID155205988
Molecular FormulaC34H45FN8O3
Molecular Weight632.79 g/mol
Exact Mass632.36
IUPAC Nametert-butyl N-[(3R,4R)-1-[4-[2-[(4R,9aS)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]ethyl]phenyl]-4-methoxypyrrolidin-3-yl]carbamate
SMILESCO[C@@H]1CN(c2ccc(CCN3CCN4[C@@H](C3)CN(c3ccc(C#N)n5ncc(F)c35)C[C@H]4C)cc2)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C34H45FN8O3/c1-23-18-41(30-11-10-26(16-36)43-32(30)28(35)17-37-43)20-27-19-39(14-15-42(23)27)13-12-24-6-8-25(9-7-24)40-21-29(31(22-40)45-5)38-33(44)46-34(2,3)4/h6-11,17,23,27,29,31H,12-15,18-22H2,1-5H3,(H,38,44)/t23-,27+,29-,31-/m1/s1
InChIKeyLAXLZSIOFLHADA-DTLDGLFWSA-N
XLogP3.51
TPSA101.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.79
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3R,4R)-1-[4-[2-[(4R,9aS)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]ethyl]phenyl]-4-methoxypyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

4-[8-[2-[4-(3-aminopyrrolidin-1-yl)phenyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile;methanol
CID 155708049
4-[(4R,9aS)-4-methyl-8-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile
CID 155206002
2-(7-cyanopyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-8-carboxylic acid;2,2-dimethylbutane
CID 155708037
5-[4-methyl-8-[2-(4-piperazin-1-ylphenyl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155206000
tert-butyl 4-[4-[[[(2S,6R)-4-(7-cyanopyrazolo[1,5-a]pyridin-4-yl)-6-methylmorpholin-2-yl]methylamino]methyl]phenyl]piperazine-1-carboxylate
CID 146443011
tert-butyl N-[(3S,4S)-1-[2-[4-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]carbamate
CID 162500947
tert-butyl (3R,4S)-4-[(4R)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4-dihydro-1H-pyrazino[1,2-b]indazol-8-yl]-3-fluoropiperidine-1-carboxylate
CID 167483331
2-[(6R,10S,12R)-4-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-6,10,12-trimethyl-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-11-yl]-N,N-dimethylacetamide
CID 171830154
4-[(4R,10bS)-8-[(3S,4S)-4-amino-3-hydroxy-3-methylpyrrolidin-1-yl]-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile;(4R,10bS)-8-bromo-4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindole;4-[(4R,10bS)-8-bromo-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile;7-bromo-3,4-difluoropyrazolo[1,5-a]pyridine;7-bromo-4-fluoropyrazolo[1,5-a]pyridine-3-carboxylic acid;tert-butyl N-[(3S,4S)-1-[(4R,10bS)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-8-yl]-4-hydroxy-4-methylpyrrolidin-3-yl]carbamate;tert-butyl N-[(3S,4S)-4-hydroxy-4-methylpyrrolidin-3-yl]carbamate;3,4-difluoropyrazolo[1,5-a]pyridine-7-carbonitrile;ethyl 7-bromo-4-fluoropyrazolo[1,5-a]pyridine-3-carboxylate;palladium;tetrakis(triphenylphosphane)
CID 163584165
4-[(3R)-8-bromo-3,4-dimethyl-6-methylidene-1,4-diazocan-1-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile
CID 146271473
3-fluoro-4-[(6R)-6-methyl-11-(morpholin-4-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile
CID 171830145
3-fluoro-4-[(6R)-6-methyl-12-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile
CID 171830081

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-1-[4-[2-[(4R,9aS)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]ethyl]phenyl]-4-methoxypyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-1-[4-[2-[(4R,9aS)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]ethyl]phenyl]-4-methoxypyrrolidin-3-yl]carbamate (CID 155205988) is tert-butyl N-[(3R,4R)-1-[4-[2-[(4R,9aS)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]ethyl]phenyl]-4-methoxypyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-1-[4-[2-[(4R,9aS)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]ethyl]phenyl]-4-methoxypyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-1-[4-[2-[(4R,9aS)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]ethyl]phenyl]-4-methoxypyrrolidin-3-yl]carbamate is CO[C@@H]1CN(c2ccc(CCN3CCN4[C@@H](C3)CN(c3ccc(C#N)n5ncc(F)c35)C[C@H]4C)cc2)C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R,4R)-1-[4-[2-[(4R,9aS)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]ethyl]phenyl]-4-methoxypyrrolidin-3-yl]carbamate?
The InChIKey is LAXLZSIOFLHADA-DTLDGLFWSA-N. The full InChI is InChI=1S/C34H45FN8O3/c1-23-18-41(30-11-10-26(16-36)43-32(30)28(35)17-37-43)20-27-19-39(14-15-42(23)27)13-12-24-6-8-25(9-7-24)40-21-29(31(22-40)45-5)38-33(44)46-34(2,3)4/h6-11,17,23,27,29,31H,12-15,18-22H2,1-5H3,(H,38,44)/t23-,27+,29-,31-/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R)-1-[4-[2-[(4R,9aS)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]ethyl]phenyl]-4-methoxypyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,4R)-1-[4-[2-[(4R,9aS)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]ethyl]phenyl]-4-methoxypyrrolidin-3-yl]carbamate has a molecular weight of 632.79 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-1-[4-[2-[(4R,9aS)-2-(7-cyano-3-fluoropyrazolo[1,5-a]pyridin-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]ethyl]phenyl]-4-methoxypyrrolidin-3-yl]carbamate is sourced from PubChem (CID 155205988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).