N-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-5-methyl-1-[(E)-prop-1-enyl]pyrazole-4-carboxamide;buta-1,3-diene

C22H33F2N5O2 — CID 143006347

IUPACN-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-5-methyl-1-[(E)-prop-1-enyl]pyrazole-4-carboxamide;buta-1,3-diene
SMILESC/C=C/n1ncc(C(=O)NCCCCC(N)C(=O)N2CCC(F)(F)C2)c1C.C=CC=C
InChIInChI=1S/C18H27F2N5O2.C4H6/c1-3-9-25-13(2)14(11-23-25)16(26)22-8-5-4-6-15(21)17(27)24-10-7-18(19,20)12-24;1-3-4-2/h3,9,11,15H,4-8,10,12,21H2,1-2H3,(H,22,26);3-4H,1-2H2/b9-3+;
InChIKeyKVTTVVKECCILAL-JSGFVSQVSA-N
MW437.54 g/mol
LogP3.14
Rot. Bonds9

About N-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-5-methyl-1-[(E)-prop-1-enyl]pyrazole-4-carboxamide;buta-1,3-diene

N-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-5-methyl-1-[(E)-prop-1-enyl]pyrazole-4-carboxamide;buta-1,3-diene (PubChem CID 143006347) has the molecular formula C22H33F2N5O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-5-methyl-1-[(E)-prop-1-enyl]pyrazole-4-carboxamide;buta-1,3-diene.

Molecular Properties

Compound NameN-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-5-methyl-1-[(E)-prop-1-enyl]pyrazole-4-carboxamide;buta-1,3-diene
PubChem CID143006347
Molecular FormulaC22H33F2N5O2
Molecular Weight437.54 g/mol
Exact Mass437.26
IUPAC NameN-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-5-methyl-1-[(E)-prop-1-enyl]pyrazole-4-carboxamide;buta-1,3-diene
SMILESC/C=C/n1ncc(C(=O)NCCCCC(N)C(=O)N2CCC(F)(F)C2)c1C.C=CC=C
InChIInChI=1S/C18H27F2N5O2.C4H6/c1-3-9-25-13(2)14(11-23-25)16(26)22-8-5-4-6-15(21)17(27)24-10-7-18(19,20)12-24;1-3-4-2/h3,9,11,15H,4-8,10,12,21H2,1-2H3,(H,22,26);3-4H,1-2H2/b9-3+;
InChIKeyKVTTVVKECCILAL-JSGFVSQVSA-N
XLogP3.14
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]-6,7-difluoroquinoxaline-2-carboxamide
CID 59988064
N-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 72615126
N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide
CID 59988071
N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide;hydrochloride
CID 131737938
N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-buta-1,3-dien-2-yl-6-methyl-2H-1,4-oxazine-5-carboxamide
CID 143006328
N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-fluorobenzamide
CID 11502070
N-[5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]quinoxaline-2-carboxamide
CID 72994390
N-(4-hydroxypentyl)-1,5-dimethylpyrazole-4-carboxamide
CID 107299585
N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-methoxyquinoxaline-2-carboxamide
CID 90738992
N-[(5S)-5-amino-6-(3-methylazetidin-1-yl)-6-oxohexyl]-3-methylquinoxaline-2-carboxamide
CID 143006324
(5-amino-6-oxo-6-piperidin-1-ylhexyl)carbamic acid
CID 91486448
[5-[(5,6-dichloropyridine-3-carbonyl)amino]-1-(3,3-difluoropyrrolidin-1-yl)-1-oxopentan-2-yl]carbamoyloxymethyl acetate
CID 72656840

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-5-methyl-1-[(E)-prop-1-enyl]pyrazole-4-carboxamide;buta-1,3-diene?
The IUPAC name of N-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-5-methyl-1-[(E)-prop-1-enyl]pyrazole-4-carboxamide;buta-1,3-diene (CID 143006347) is N-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-5-methyl-1-[(E)-prop-1-enyl]pyrazole-4-carboxamide;buta-1,3-diene.
What is the SMILES notation for N-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-5-methyl-1-[(E)-prop-1-enyl]pyrazole-4-carboxamide;buta-1,3-diene?
The canonical SMILES for N-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-5-methyl-1-[(E)-prop-1-enyl]pyrazole-4-carboxamide;buta-1,3-diene is C/C=C/n1ncc(C(=O)NCCCCC(N)C(=O)N2CCC(F)(F)C2)c1C.C=CC=C.
What is the InChIKey of N-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-5-methyl-1-[(E)-prop-1-enyl]pyrazole-4-carboxamide;buta-1,3-diene?
The InChIKey is KVTTVVKECCILAL-JSGFVSQVSA-N. The full InChI is InChI=1S/C18H27F2N5O2.C4H6/c1-3-9-25-13(2)14(11-23-25)16(26)22-8-5-4-6-15(21)17(27)24-10-7-18(19,20)12-24;1-3-4-2/h3,9,11,15H,4-8,10,12,21H2,1-2H3,(H,22,26);3-4H,1-2H2/b9-3+;.
What are the key properties of N-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-5-methyl-1-[(E)-prop-1-enyl]pyrazole-4-carboxamide;buta-1,3-diene?
N-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-5-methyl-1-[(E)-prop-1-enyl]pyrazole-4-carboxamide;buta-1,3-diene has a molecular weight of 437.54 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-5-methyl-1-[(E)-prop-1-enyl]pyrazole-4-carboxamide;buta-1,3-diene is sourced from PubChem (CID 143006347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).