(2S)-1-[4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide

C26H25FN4O4S — CID 118508313

IUPAC(2S)-1-[4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide
SMILESC[C@@H](Oc1ccc(C(=O)C2CC2)nc1)c1cc(-c2ccc(C(=O)N3CCC[C@H]3C(N)=O)c(F)c2)ns1
InChIInChI=1S/C26H25FN4O4S/c1-14(35-17-7-9-20(29-13-17)24(32)15-4-5-15)23-12-21(30-36-23)16-6-8-18(19(27)11-16)26(34)31-10-2-3-22(31)25(28)33/h6-9,11-15,22H,2-5,10H2,1H3,(H2,28,33)/t14-,22+/m1/s1
InChIKeyAYUKBEFNVOGYBA-PEBXRYMYSA-N
MW508.58 g/mol
LogP4.17
Rot. Bonds8

About (2S)-1-[4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide

(2S)-1-[4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide (PubChem CID 118508313) has the molecular formula C26H25FN4O4S and a molecular weight of 508.58 g/mol. Its IUPAC name is (2S)-1-[4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide
PubChem CID118508313
Molecular FormulaC26H25FN4O4S
Molecular Weight508.58 g/mol
Exact Mass508.16
IUPAC Name(2S)-1-[4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide
SMILESC[C@@H](Oc1ccc(C(=O)C2CC2)nc1)c1cc(-c2ccc(C(=O)N3CCC[C@H]3C(N)=O)c(F)c2)ns1
InChIInChI=1S/C26H25FN4O4S/c1-14(35-17-7-9-20(29-13-17)24(32)15-4-5-15)23-12-21(30-36-23)16-6-8-18(19(27)11-16)26(34)31-10-2-3-22(31)25(28)33/h6-9,11-15,22H,2-5,10H2,1H3,(H2,28,33)/t14-,22+/m1/s1
InChIKeyAYUKBEFNVOGYBA-PEBXRYMYSA-N
XLogP4.17
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoic acid
CID 118508262
cyclopropyl-[5-[(1R)-1-[3-[3-fluoro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-1,2-thiazol-5-yl]ethoxy]-2-pyridinyl]methanone
CID 118508295
2-[[4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoyl]amino]-3-hydroxypropanoic acid
CID 118508231
(2R)-1-[2-fluoro-4-(4-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 96533912
1-(2-fluoro-4-methoxybenzoyl)pyrrolidine-2-carbothioamide
CID 102883167
1-(2-fluorobenzoyl)pyrrolidine-2-carboxamide
CID 60659210
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-fluoro-4-[5-[1-[4-(trifluoromethoxy)phenoxy]ethyl]-1,2-thiazol-3-yl]benzamide
CID 118508287
4-[5-[2-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]propan-2-yl]-1,2-thiazol-3-yl]-2-fluorobenzaldehyde;3-hydroxy-2-(methylamino)propanamide
CID 144956578
(2S)-1-[2-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]pyrrolidine-2-carboxamide
CID 118147989
(2S)-1-[2-methyl-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
CID 138673027
1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 134420774
(2S)-1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide
CID 118147935

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide (CID 118508313) is (2S)-1-[4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide is C[C@@H](Oc1ccc(C(=O)C2CC2)nc1)c1cc(-c2ccc(C(=O)N3CCC[C@H]3C(N)=O)c(F)c2)ns1.
What is the InChIKey of (2S)-1-[4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide?
The InChIKey is AYUKBEFNVOGYBA-PEBXRYMYSA-N. The full InChI is InChI=1S/C26H25FN4O4S/c1-14(35-17-7-9-20(29-13-17)24(32)15-4-5-15)23-12-21(30-36-23)16-6-8-18(19(27)11-16)26(34)31-10-2-3-22(31)25(28)33/h6-9,11-15,22H,2-5,10H2,1H3,(H2,28,33)/t14-,22+/m1/s1.
What are the key properties of (2S)-1-[4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide?
(2S)-1-[4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide has a molecular weight of 508.58 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[5-[(1R)-1-[[6-(cyclopropanecarbonyl)-3-pyridinyl]oxy]ethyl]-1,2-thiazol-3-yl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118508313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).