tert-butyl (3S)-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C25H30ClFN6O5 — CID 140765728

IUPACtert-butyl (3S)-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)C[C@@H](Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H30ClFN6O5/c1-24(2,3)37-20(34)12-17(29-23(35)38-25(4,5)6)14-33-31-21(30-32-33)15-7-9-18(10-8-15)36-22-19(27)11-16(26)13-28-22/h7-11,13,17H,12,14H2,1-6H3,(H,29,35)/t17-/m0/s1
InChIKeyPPPMGXQRWAOIBV-KRWDZBQOSA-N
MW549.00 g/mol
LogP4.95
Rot. Bonds8

About tert-butyl (3S)-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

tert-butyl (3S)-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 140765728) has the molecular formula C25H30ClFN6O5 and a molecular weight of 549.00 g/mol. Its IUPAC name is tert-butyl (3S)-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID140765728
Molecular FormulaC25H30ClFN6O5
Molecular Weight549.00 g/mol
Exact Mass548.20
IUPAC Nametert-butyl (3S)-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)C[C@@H](Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H30ClFN6O5/c1-24(2,3)37-20(34)12-17(29-23(35)38-25(4,5)6)14-33-31-21(30-32-33)15-7-9-18(10-8-15)36-22-19(27)11-16(26)13-28-22/h7-11,13,17H,12,14H2,1-6H3,(H,29,35)/t17-/m0/s1
InChIKeyPPPMGXQRWAOIBV-KRWDZBQOSA-N
XLogP4.95
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.00
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of tert-butyl (3S)-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 140765728) is tert-butyl (3S)-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for tert-butyl (3S)-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for tert-butyl (3S)-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)C[C@@H](Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is PPPMGXQRWAOIBV-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30ClFN6O5/c1-24(2,3)37-20(34)12-17(29-23(35)38-25(4,5)6)14-33-31-21(30-32-33)15-7-9-18(10-8-15)36-22-19(27)11-16(26)13-28-22/h7-11,13,17H,12,14H2,1-6H3,(H,29,35)/t17-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
tert-butyl (3S)-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 549.00 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 140765728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).