tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C31H38FN5O4S — CID 90430181

IUPACtert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCN1CCN(C(=O)c2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4[C@H]5CC[C@H](C5)N4C(=O)OC(C)(C)C)c(F)c3)cs2)CC1
InChIInChI=1S/C31H38FN5O4S/c1-31(2,3)41-30(40)37-24-8-7-21(14-24)27(37)28(38)34-23(17-33)13-20-6-5-19(15-25(20)32)22-16-26(42-18-22)29(39)36-11-9-35(4)10-12-36/h5-6,15-16,18,21,23-24,27H,7-14H2,1-4H3,(H,34,38)/t21-,23-,24+,27-/m0/s1
InChIKeyNPJIVRLKVOMADB-NEGYVOTHSA-N
MW595.74 g/mol
LogP4.28
Rot. Bonds6

About tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90430181) has the molecular formula C31H38FN5O4S and a molecular weight of 595.74 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID90430181
Molecular FormulaC31H38FN5O4S
Molecular Weight595.74 g/mol
Exact Mass595.26
IUPAC Nametert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCN1CCN(C(=O)c2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4[C@H]5CC[C@H](C5)N4C(=O)OC(C)(C)C)c(F)c3)cs2)CC1
InChIInChI=1S/C31H38FN5O4S/c1-31(2,3)41-30(40)37-24-8-7-21(14-24)27(37)28(38)34-23(17-33)13-20-6-5-19(15-25(20)32)22-16-26(42-18-22)29(39)36-11-9-35(4)10-12-36/h5-6,15-16,18,21,23-24,27H,7-14H2,1-4H3,(H,34,38)/t21-,23-,24+,27-/m0/s1
InChIKeyNPJIVRLKVOMADB-NEGYVOTHSA-N
XLogP4.28
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.74
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90430181) is tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]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-[2-fluoro-4-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CN1CCN(C(=O)c2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4[C@H]5CC[C@H](C5)N4C(=O)OC(C)(C)C)c(F)c3)cs2)CC1.
What is the InChIKey of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NPJIVRLKVOMADB-NEGYVOTHSA-N. The full InChI is InChI=1S/C31H38FN5O4S/c1-31(2,3)41-30(40)37-24-8-7-21(14-24)27(37)28(38)34-23(17-33)13-20-6-5-19(15-25(20)32)22-16-26(42-18-22)29(39)36-11-9-35(4)10-12-36/h5-6,15-16,18,21,23-24,27H,7-14H2,1-4H3,(H,34,38)/t21-,23-,24+,27-/m0/s1.
What are the key properties of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 595.74 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90430181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).