tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C32H35FN6O4S — CID 90430657

IUPACtert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@H](C#N)Cc1ccc(-c2ccc(C(=O)N3CCn4nccc4C3)s2)cc1F
InChIInChI=1S/C32H35FN6O4S/c1-32(2,3)43-31(42)39-23-7-6-21(15-23)28(39)29(40)36-22(17-34)14-19-4-5-20(16-25(19)33)26-8-9-27(44-26)30(41)37-12-13-38-24(18-37)10-11-35-38/h4-5,8-11,16,21-23,28H,6-7,12-15,18H2,1-3H3,(H,36,40)/t21-,22-,23+,28-/m0/s1
InChIKeyMNSAPESKQRXTGO-QKFCCHLXSA-N
MW618.74 g/mol
LogP4.75
Rot. Bonds6

About tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90430657) has the molecular formula C32H35FN6O4S and a molecular weight of 618.74 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID90430657
Molecular FormulaC32H35FN6O4S
Molecular Weight618.74 g/mol
Exact Mass618.24
IUPAC Nametert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@H](C#N)Cc1ccc(-c2ccc(C(=O)N3CCn4nccc4C3)s2)cc1F
InChIInChI=1S/C32H35FN6O4S/c1-32(2,3)43-31(42)39-23-7-6-21(15-23)28(39)29(40)36-22(17-34)14-19-4-5-20(16-25(19)33)26-8-9-27(44-26)30(41)37-12-13-38-24(18-37)10-11-35-38/h4-5,8-11,16,21-23,28H,6-7,12-15,18H2,1-3H3,(H,36,40)/t21-,22-,23+,28-/m0/s1
InChIKeyMNSAPESKQRXTGO-QKFCCHLXSA-N
XLogP4.75
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.74
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430395
tert-butyl 3-[[1-cyano-2-[4-(5-ethoxycarbonylthiophen-2-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123665866
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(2-ethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430198
4-[4-[(2S)-2-cyano-2-[[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]ethyl]-3-fluorophenyl]thiophene-2-carboxylic acid
CID 90443153
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]thiophen-3-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430660
tert-butyl (1R,3S,4S)-3-[[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430159
tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430164
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(2-oxo-3H-1-benzofuran-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430251
tert-butyl 3-[[1-cyano-2-[2-fluoro-4-[4-(methanesulfonamido)phenyl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123230556
tert-butyl 3-[[1-cyano-2-[4-[4-(dimethylcarbamoyl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123374763
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(5-ethoxycarbonylthiophen-3-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90443152
tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[1-(2-acetamidoethyl)pyrazol-4-yl]-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90440093

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90430657) is tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@H](C#N)Cc1ccc(-c2ccc(C(=O)N3CCn4nccc4C3)s2)cc1F.
What is the InChIKey of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is MNSAPESKQRXTGO-QKFCCHLXSA-N. The full InChI is InChI=1S/C32H35FN6O4S/c1-32(2,3)43-31(42)39-23-7-6-21(15-23)28(39)29(40)36-22(17-34)14-19-4-5-20(16-25(19)33)26-8-9-27(44-26)30(41)37-12-13-38-24(18-37)10-11-35-38/h4-5,8-11,16,21-23,28H,6-7,12-15,18H2,1-3H3,(H,36,40)/t21-,22-,23+,28-/m0/s1.
What are the key properties of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 618.74 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)thiophen-2-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90430657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).