tert-butyl 3-[4-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate

C33H40FN5O2 — CID 140925889

IUPACtert-butyl 3-[4-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
SMILESCc1nn(-c2ccc(C(CC(=O)OC(C)(C)C)CN3CC[C@@H](CCc4ccc5cccnc5n4)C3)cc2)c(C)c1F
InChIInChI=1S/C33H40FN5O2/c1-22-31(34)23(2)39(37-22)29-14-10-25(11-15-29)27(19-30(40)41-33(3,4)5)21-38-18-16-24(20-38)8-12-28-13-9-26-7-6-17-35-32(26)36-28/h6-7,9-11,13-15,17,24,27H,8,12,16,18-21H2,1-5H3/t24-,27?/m1/s1
InChIKeyMIIQIWFJTOVWSR-DXDQHDRFSA-N
MW557.71 g/mol
LogP6.34
Rot. Bonds9

About tert-butyl 3-[4-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate

tert-butyl 3-[4-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate (PubChem CID 140925889) has the molecular formula C33H40FN5O2 and a molecular weight of 557.71 g/mol. Its IUPAC name is tert-butyl 3-[4-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
PubChem CID140925889
Molecular FormulaC33H40FN5O2
Molecular Weight557.71 g/mol
Exact Mass557.32
IUPAC Nametert-butyl 3-[4-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
SMILESCc1nn(-c2ccc(C(CC(=O)OC(C)(C)C)CN3CC[C@@H](CCc4ccc5cccnc5n4)C3)cc2)c(C)c1F
InChIInChI=1S/C33H40FN5O2/c1-22-31(34)23(2)39(37-22)29-14-10-25(11-15-29)27(19-30(40)41-33(3,4)5)21-38-18-16-24(20-38)8-12-28-13-9-26-7-6-17-35-32(26)36-28/h6-7,9-11,13-15,17,24,27H,8,12,16,18-21H2,1-5H3/t24-,27?/m1/s1
InChIKeyMIIQIWFJTOVWSR-DXDQHDRFSA-N
XLogP6.34
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.71
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[4-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate with MolForge

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Related Compounds

(3S)-3-[3-(3-methylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 145982847
2-[1-[2-[(1,4-Dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225800
(3S)-3-[3-(4-methylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 145984560
(3S)-3-[3-(5-methylpyrazol-1-yl)phenyl]-4-[(3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]butanoate
CID 155569291
Ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate
CID 67518034
Tert-butyl 5-[2-(4-fluorophenyl)-1,8-naphthyridin-3-yl]pentanoate
CID 89893361
2-[4-[7-Ethenyl-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
CID 91092905
Ethyl 2-[4-[7-(dimethylamino)-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
CID 91338875
3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 122553793
3-[3-(4-Fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 122553795
Tert-butyl 2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetate
CID 123463007
2-[4-(8-Fluoro-5,5-dimethyl-2,3,4,4a-tetrahydrochromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 123673636

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?
The IUPAC name of tert-butyl 3-[4-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate (CID 140925889) is tert-butyl 3-[4-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate.
What is the SMILES notation for tert-butyl 3-[4-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?
The canonical SMILES for tert-butyl 3-[4-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate is Cc1nn(-c2ccc(C(CC(=O)OC(C)(C)C)CN3CC[C@@H](CCc4ccc5cccnc5n4)C3)cc2)c(C)c1F.
What is the InChIKey of tert-butyl 3-[4-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?
The InChIKey is MIIQIWFJTOVWSR-DXDQHDRFSA-N. The full InChI is InChI=1S/C33H40FN5O2/c1-22-31(34)23(2)39(37-22)29-14-10-25(11-15-29)27(19-30(40)41-33(3,4)5)21-38-18-16-24(20-38)8-12-28-13-9-26-7-6-17-35-32(26)36-28/h6-7,9-11,13-15,17,24,27H,8,12,16,18-21H2,1-5H3/t24-,27?/m1/s1.
What are the key properties of tert-butyl 3-[4-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?
tert-butyl 3-[4-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate has a molecular weight of 557.71 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 140925889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).