(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide

C29H34F2N4O2 — CID 165139213

IUPAC(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCc1nn(C)c(C)c1CC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)c(F)c1
InChIInChI=1S/C29H34F2N4O2/c1-17(2)23-12-11-21(13-25(23)31)28(20-9-7-6-8-10-20)32-29(37)26-14-22(30)16-35(26)27(36)15-24-18(3)33-34(5)19(24)4/h6-13,17,22,26,28H,14-16H2,1-5H3,(H,32,37)/t22-,26+,28+/m1/s1
InChIKeyUQQRSEFQROLYAY-ZEZZXZOMSA-N
MW508.61 g/mol
LogP4.69
Rot. Bonds7

About (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165139213) has the molecular formula C29H34F2N4O2 and a molecular weight of 508.61 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165139213
Molecular FormulaC29H34F2N4O2
Molecular Weight508.61 g/mol
Exact Mass508.26
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCc1nn(C)c(C)c1CC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)c(F)c1
InChIInChI=1S/C29H34F2N4O2/c1-17(2)23-12-11-21(13-25(23)31)28(20-9-7-6-8-10-20)32-29(37)26-14-22(30)16-35(26)27(36)15-24-18(3)33-34(5)19(24)4/h6-13,17,22,26,28H,14-16H2,1-5H3,(H,32,37)/t22-,26+,28+/m1/s1
InChIKeyUQQRSEFQROLYAY-ZEZZXZOMSA-N
XLogP4.69
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

Ab-chfupyca
CID 122213879
(R)-2-((S)-4-(3,5-difluoro-4-methylphenethyl)-1-ethyl-3-methyl-7,8-dihydropyrazolo[4,3-c]azepin-5(1H,4H,6H)-yl)-N-methyl-2-phenylacetamide
CID 24748750
2-(1-ethyl-3-methyl-4-(4-methylphenethyl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)-N-methyl-2-phenylacetamide
CID 25063585
2-(1-ethyl-3-methyl-4-(3-(trifluoromethyl)phenethyl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)-N-methyl-2-phenylacetamide
CID 25063587
2-(1-ethyl-3-methyl-4-(3-methylphenethyl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)-N-methyl-2-phenylacetamide
CID 25063664
2-(1-ethyl-3-methyl-4-(2-methylphenethyl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)-N-methyl-2-phenylacetamide
CID 25063665
2-(1-ethyl-4-(2-fluorophenethyl)-3-methyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)-N-methyl-2-phenylacetamide
CID 25063701
(R)-2-((S)-1-ethyl-4-(4-ethylphenethyl)-3-methyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)-N-methyl-2-phenylacetamide
CID 46880347
(R)-2-((S)-1-ethyl-4-(4-isopropylphenethyl)-3-methyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)-N-methyl-2-phenylacetamide
CID 46880349
2-(1-ethyl-4-(3-fluorophenethyl)-3-methyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)-N-methyl-2-phenylacetamide
CID 46880389
(R)-2-((S)-1-ethyl-3-methyl-4-(4-(trifluoromethyl)phenethyl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)-N-methyl-2-phenylacetamide
CID 46880449
5F-3,5-Ab-pfuppyca
CID 125181307

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide (CID 165139213) is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide is Cc1nn(C)c(C)c1CC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)c(F)c1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is UQQRSEFQROLYAY-ZEZZXZOMSA-N. The full InChI is InChI=1S/C29H34F2N4O2/c1-17(2)23-12-11-21(13-25(23)31)28(20-9-7-6-8-10-20)32-29(37)26-14-22(30)16-35(26)27(36)15-24-18(3)33-34(5)19(24)4/h6-13,17,22,26,28H,14-16H2,1-5H3,(H,32,37)/t22-,26+,28+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 508.61 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).