[(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

C24H30F3N6O2+ — CID 171097552

IUPAC[(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
SMILESCC(C)c1ccc(C(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)C/C(=C/[NH3+])NN)c2cncc(F)c2)cc1F
InChIInChI=1S/C24H29F3N6O2/c1-13(2)19-4-3-14(6-20(19)27)23(15-5-16(25)11-30-10-15)31-24(35)21-7-17(26)12-33(21)22(34)8-18(9-28)32-29/h3-6,9-11,13,17,21,23,32H,7-8,12,28-29H2,1-2H3,(H,31,35)/p+1/b18-9-/t17-,21+,23?/m1/s1
InChIKeyJFLRQOUUXXEMFP-BVZOQGDTSA-O
MW491.54 g/mol
LogP1.56
Rot. Bonds8

About [(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

[(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 (PubChem CID 171097552) has the molecular formula C24H30F3N6O2+ and a molecular weight of 491.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID171097552
Molecular FormulaC24H30F3N6O2+
Molecular Weight491.54 g/mol
Exact Mass491.24
IUPAC Name[(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
SMILESCC(C)c1ccc(C(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)C/C(=C/[NH3+])NN)c2cncc(F)c2)cc1F
InChIInChI=1S/C24H29F3N6O2/c1-13(2)19-4-3-14(6-20(19)27)23(15-5-16(25)11-30-10-15)31-24(35)21-7-17(26)12-33(21)22(34)8-18(9-28)32-29/h3-6,9-11,13,17,21,23,32H,7-8,12,28-29H2,1-2H3,(H,31,35)/p+1/b18-9-/t17-,21+,23?/m1/s1
InChIKeyJFLRQOUUXXEMFP-BVZOQGDTSA-O
XLogP1.56
TPSA127.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 51.56
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

(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
(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
4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)acetyl]pyrrolidine-2-carboxamide
CID 165140346
(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
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-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4H-triazol-4-yl)propanoyl]pyrrolidine-2-carboxamide
CID 170397550
4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[1-(1,3,4-oxadiazol-2-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 165140309
N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-1-[2-(dimethylcarbamoylamino)acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 165138308
N-[[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(4-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 165140172
(2S,4R)-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-indazol-6-yl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 175878118
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(1-methylindol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138406
(2S,4R)-4-fluoro-1-[2-(1-methylpyrazol-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140507

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)c1ccc(C(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)C/C(=C/[NH3+])NN)c2cncc(F)c2)cc1F.
What is the InChIKey of [(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?
The InChIKey is JFLRQOUUXXEMFP-BVZOQGDTSA-O. The full InChI is InChI=1S/C24H29F3N6O2/c1-13(2)19-4-3-14(6-20(19)27)23(15-5-16(25)11-30-10-15)31-24(35)21-7-17(26)12-33(21)22(34)8-18(9-28)32-29/h3-6,9-11,13,17,21,23,32H,7-8,12,28-29H2,1-2H3,(H,31,35)/p+1/b18-9-/t17-,21+,23?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 491.54 g/mol, XLogP of 1.56, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 171097552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).