methyl 2-[4-[[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate

C26H33FN4O4 — CID 155162638

IUPACmethyl 2-[4-[[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCC(CN(C(=O)OC(C)(C)C)[C@@H]3C[C@@H]3c3ccc(F)cc3)CC2)nc1
InChIInChI=1S/C26H33FN4O4/c1-26(2,3)35-25(33)31(22-13-21(22)18-5-7-20(27)8-6-18)16-17-9-11-30(12-10-17)24-28-14-19(15-29-24)23(32)34-4/h5-8,14-15,17,21-22H,9-13,16H2,1-4H3/t21-,22-/m1/s1
InChIKeyFOZUMYMEGCVELU-FGZHOGPDSA-N
MW484.57 g/mol
LogP4.41
Rot. Bonds6

About methyl 2-[4-[[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate

methyl 2-[4-[[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate (PubChem CID 155162638) has the molecular formula C26H33FN4O4 and a molecular weight of 484.57 g/mol. Its IUPAC name is methyl 2-[4-[[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
PubChem CID155162638
Molecular FormulaC26H33FN4O4
Molecular Weight484.57 g/mol
Exact Mass484.25
IUPAC Namemethyl 2-[4-[[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCC(CN(C(=O)OC(C)(C)C)[C@@H]3C[C@@H]3c3ccc(F)cc3)CC2)nc1
InChIInChI=1S/C26H33FN4O4/c1-26(2,3)35-25(33)31(22-13-21(22)18-5-7-20(27)8-6-18)16-17-9-11-30(12-10-17)24-28-14-19(15-29-24)23(32)34-4/h5-8,14-15,17,21-22H,9-13,16H2,1-4H3/t21-,22-/m1/s1
InChIKeyFOZUMYMEGCVELU-FGZHOGPDSA-N
XLogP4.41
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[4-[[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate (CID 155162638) is methyl 2-[4-[[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[4-[[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[4-[[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate is COC(=O)c1cnc(N2CCC(CN(C(=O)OC(C)(C)C)[C@@H]3C[C@@H]3c3ccc(F)cc3)CC2)nc1.
What is the InChIKey of methyl 2-[4-[[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is FOZUMYMEGCVELU-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H33FN4O4/c1-26(2,3)35-25(33)31(22-13-21(22)18-5-7-20(27)8-6-18)16-17-9-11-30(12-10-17)24-28-14-19(15-29-24)23(32)34-4/h5-8,14-15,17,21-22H,9-13,16H2,1-4H3/t21-,22-/m1/s1.
What are the key properties of methyl 2-[4-[[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?
methyl 2-[4-[[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 484.57 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 155162638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).