tert-butyl 4-[6-[[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate

C30H36FN5O5S — CID 149092886

IUPACtert-butyl 4-[6-[[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cc(F)c(-c2cccs2)cc1NC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C30H36FN5O5S/c1-29(2,3)40-27(38)34-24-17-21(31)20(25-8-7-15-42-25)16-23(24)33-26(37)22-10-9-19(18-32-22)35-11-13-36(14-12-35)28(39)41-30(4,5)6/h7-10,15-18H,11-14H2,1-6H3,(H,33,37)(H,34,38)
InChIKeyQSTCYEKLJPWQLE-UHFFFAOYSA-N
MW597.71 g/mol
LogP6.61
Rot. Bonds5

About tert-butyl 4-[6-[[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 149092886) has the molecular formula C30H36FN5O5S and a molecular weight of 597.71 g/mol. Its IUPAC name is tert-butyl 4-[6-[[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID149092886
Molecular FormulaC30H36FN5O5S
Molecular Weight597.71 g/mol
Exact Mass597.24
IUPAC Nametert-butyl 4-[6-[[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cc(F)c(-c2cccs2)cc1NC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C30H36FN5O5S/c1-29(2,3)40-27(38)34-24-17-21(31)20(25-8-7-15-42-25)16-23(24)33-26(37)22-10-9-19(18-32-22)35-11-13-36(14-12-35)28(39)41-30(4,5)6/h7-10,15-18H,11-14H2,1-6H3,(H,33,37)(H,34,38)
InChIKeyQSTCYEKLJPWQLE-UHFFFAOYSA-N
XLogP6.61
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.71
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate (CID 149092886) is tert-butyl 4-[6-[[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)Nc1cc(F)c(-c2cccs2)cc1NC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.
What is the InChIKey of tert-butyl 4-[6-[[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is QSTCYEKLJPWQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5O5S/c1-29(2,3)40-27(38)34-24-17-21(31)20(25-8-7-15-42-25)16-23(24)33-26(37)22-10-9-19(18-32-22)35-11-13-36(14-12-35)28(39)41-30(4,5)6/h7-10,15-18H,11-14H2,1-6H3,(H,33,37)(H,34,38).
What are the key properties of tert-butyl 4-[6-[[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 597.71 g/mol, XLogP of 6.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 149092886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).