methyl 3-(4-fluorophenyl)-1-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-pyridin-4-ylpyrrole-2-carboxylate

C27H31FN4O4 — CID 59988392

IUPACmethyl 3-(4-fluorophenyl)-1-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(N2CCC(NC(=O)OC(C)(C)C)C2)n1C
InChIInChI=1S/C27H31FN4O4/c1-27(2,3)36-26(34)30-20-12-15-32(16-20)24-22(18-10-13-29-14-11-18)21(17-6-8-19(28)9-7-17)23(31(24)4)25(33)35-5/h6-11,13-14,20H,12,15-16H2,1-5H3,(H,30,34)
InChIKeyJSJMMSMJSQECJO-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.78
Rot. Bonds5

About methyl 3-(4-fluorophenyl)-1-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-pyridin-4-ylpyrrole-2-carboxylate

methyl 3-(4-fluorophenyl)-1-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-pyridin-4-ylpyrrole-2-carboxylate (PubChem CID 59988392) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-1-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-pyridin-4-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-1-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-pyridin-4-ylpyrrole-2-carboxylate
PubChem CID59988392
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Namemethyl 3-(4-fluorophenyl)-1-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(N2CCC(NC(=O)OC(C)(C)C)C2)n1C
InChIInChI=1S/C27H31FN4O4/c1-27(2,3)36-26(34)30-20-12-15-32(16-20)24-22(18-10-13-29-14-11-18)21(17-6-8-19(28)9-7-17)23(31(24)4)25(33)35-5/h6-11,13-14,20H,12,15-16H2,1-5H3,(H,30,34)
InChIKeyJSJMMSMJSQECJO-UHFFFAOYSA-N
XLogP4.78
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-(4-fluorophenyl)-1-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-pyridin-4-ylpyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988435
methyl 5-amino-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988420
tert-butyl N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]carbamate
CID 77496326
tert-butyl N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 71632079
tert-butyl N-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]carbamate
CID 131747678
tert-butyl N-[(3R)-1-(3-methoxypyrazin-2-yl)pyrrolidin-3-yl]carbamate
CID 125461656
tert-butyl N-[(3R)-1-(6-fluoropyridazin-3-yl)pyrrolidin-3-yl]carbamate
CID 129161455
methyl 3-(4-fluorophenyl)-1-methyl-5-(2-piperazin-1-ylethylamino)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988520
tert-butyl N-[1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 18667607
tert-butyl N-[1-(3-amino-4-pyridinyl)piperidin-4-yl]carbamate
CID 59332173
tert-butyl N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 21034112
tert-butyl N-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]carbamate
CID 118542685

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-1-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-pyridin-4-ylpyrrole-2-carboxylate?
The IUPAC name of methyl 3-(4-fluorophenyl)-1-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-pyridin-4-ylpyrrole-2-carboxylate (CID 59988392) is methyl 3-(4-fluorophenyl)-1-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-pyridin-4-ylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-1-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-pyridin-4-ylpyrrole-2-carboxylate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-1-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-pyridin-4-ylpyrrole-2-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(N2CCC(NC(=O)OC(C)(C)C)C2)n1C.
What is the InChIKey of methyl 3-(4-fluorophenyl)-1-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-pyridin-4-ylpyrrole-2-carboxylate?
The InChIKey is JSJMMSMJSQECJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-27(2,3)36-26(34)30-20-12-15-32(16-20)24-22(18-10-13-29-14-11-18)21(17-6-8-19(28)9-7-17)23(31(24)4)25(33)35-5/h6-11,13-14,20H,12,15-16H2,1-5H3,(H,30,34).
What are the key properties of methyl 3-(4-fluorophenyl)-1-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-pyridin-4-ylpyrrole-2-carboxylate?
methyl 3-(4-fluorophenyl)-1-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-pyridin-4-ylpyrrole-2-carboxylate has a molecular weight of 494.57 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-1-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-pyridin-4-ylpyrrole-2-carboxylate is sourced from PubChem (CID 59988392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).