(2S,4R)-1-[(Z)-4-amino-3-hydrazinylbut-3-enoyl]-4-fluoro-N-[phenyl-[4-propan-2-yl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

C26H31F4N5O2 — CID 174321620

IUPAC(2S,4R)-1-[(Z)-4-amino-3-hydrazinylbut-3-enoyl]-4-fluoro-N-[phenyl-[4-propan-2-yl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc(C(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)C/C(=C/N)NN)c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C26H31F4N5O2/c1-15(2)20-9-8-17(10-21(20)26(28,29)30)24(16-6-4-3-5-7-16)33-25(37)22-11-18(27)14-35(22)23(36)12-19(13-31)34-32/h3-10,13,15,18,22,24,34H,11-12,14,31-32H2,1-2H3,(H,33,37)/b19-13-/t18-,22+,24?/m1/s1
InChIKeyAFULHHSUMLZDDP-LBSQHXPWSA-N
MW521.56 g/mol
LogP3.63
Rot. Bonds8

About (2S,4R)-1-[(Z)-4-amino-3-hydrazinylbut-3-enoyl]-4-fluoro-N-[phenyl-[4-propan-2-yl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(Z)-4-amino-3-hydrazinylbut-3-enoyl]-4-fluoro-N-[phenyl-[4-propan-2-yl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 174321620) has the molecular formula C26H31F4N5O2 and a molecular weight of 521.56 g/mol. Its IUPAC name is (2S,4R)-1-[(Z)-4-amino-3-hydrazinylbut-3-enoyl]-4-fluoro-N-[phenyl-[4-propan-2-yl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(Z)-4-amino-3-hydrazinylbut-3-enoyl]-4-fluoro-N-[phenyl-[4-propan-2-yl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID174321620
Molecular FormulaC26H31F4N5O2
Molecular Weight521.56 g/mol
Exact Mass521.24
IUPAC Name(2S,4R)-1-[(Z)-4-amino-3-hydrazinylbut-3-enoyl]-4-fluoro-N-[phenyl-[4-propan-2-yl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc(C(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)C/C(=C/N)NN)c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C26H31F4N5O2/c1-15(2)20-9-8-17(10-21(20)26(28,29)30)24(16-6-4-3-5-7-16)33-25(37)22-11-18(27)14-35(22)23(36)12-19(13-31)34-32/h3-10,13,15,18,22,24,34H,11-12,14,31-32H2,1-2H3,(H,33,37)/b19-13-/t18-,22+,24?/m1/s1
InChIKeyAFULHHSUMLZDDP-LBSQHXPWSA-N
XLogP3.63
TPSA113.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.56
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-4-[(2S,4R)-4-fluoro-2-[[(3-fluoro-4-propan-2-ylphenyl)-(5-fluoro-3-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-2-hydrazinyl-4-oxobut-1-enyl]azanium
CID 171097552
4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 165139598
(2S,4R)-4-fluoro-N-[phenyl-[5-propan-2-yl-4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138735
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2-methylpyrazol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139190
1-(2-cyanoacetyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139942
(2S,4R)-4-fluoro-1-(2-methylsulfonylacetyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140492
(2S,4R)-1-[2-(5-amino-2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 171097287
(2S,4R)-4-fluoro-1-[2-(1-methylpyrazol-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140507
ethane;(4R)-4-fluoro-1-methyl-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 171097415
(2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)propanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 165140057
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxamide
CID 167188437
1-[2-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]acetyl]-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138658

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(Z)-4-amino-3-hydrazinylbut-3-enoyl]-4-fluoro-N-[phenyl-[4-propan-2-yl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(Z)-4-amino-3-hydrazinylbut-3-enoyl]-4-fluoro-N-[phenyl-[4-propan-2-yl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 174321620) is (2S,4R)-1-[(Z)-4-amino-3-hydrazinylbut-3-enoyl]-4-fluoro-N-[phenyl-[4-propan-2-yl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(Z)-4-amino-3-hydrazinylbut-3-enoyl]-4-fluoro-N-[phenyl-[4-propan-2-yl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(Z)-4-amino-3-hydrazinylbut-3-enoyl]-4-fluoro-N-[phenyl-[4-propan-2-yl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(C)c1ccc(C(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)C/C(=C/N)NN)c2ccccc2)cc1C(F)(F)F.
What is the InChIKey of (2S,4R)-1-[(Z)-4-amino-3-hydrazinylbut-3-enoyl]-4-fluoro-N-[phenyl-[4-propan-2-yl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is AFULHHSUMLZDDP-LBSQHXPWSA-N. The full InChI is InChI=1S/C26H31F4N5O2/c1-15(2)20-9-8-17(10-21(20)26(28,29)30)24(16-6-4-3-5-7-16)33-25(37)22-11-18(27)14-35(22)23(36)12-19(13-31)34-32/h3-10,13,15,18,22,24,34H,11-12,14,31-32H2,1-2H3,(H,33,37)/b19-13-/t18-,22+,24?/m1/s1.
What are the key properties of (2S,4R)-1-[(Z)-4-amino-3-hydrazinylbut-3-enoyl]-4-fluoro-N-[phenyl-[4-propan-2-yl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(Z)-4-amino-3-hydrazinylbut-3-enoyl]-4-fluoro-N-[phenyl-[4-propan-2-yl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 521.56 g/mol, XLogP of 3.63, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(Z)-4-amino-3-hydrazinylbut-3-enoyl]-4-fluoro-N-[phenyl-[4-propan-2-yl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174321620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).