[(1S)-1-[3-carbamoyl-5-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid

C21H23F2N5O4 — CID 146371729

IUPAC[(1S)-1-[3-carbamoyl-5-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid
SMILESC=CC[C@H](NC(=O)O)c1cc(C(N)=O)cc(-c2c(NC(=O)[C@H](C)C=C)cnn2C(F)F)c1
InChIInChI=1S/C21H23F2N5O4/c1-4-6-15(27-21(31)32)12-7-13(9-14(8-12)18(24)29)17-16(10-25-28(17)20(22)23)26-19(30)11(3)5-2/h4-5,7-11,15,20,27H,1-2,6H2,3H3,(H2,24,29)(H,26,30)(H,31,32)/t11-,15+/m1/s1
InChIKeyBDPGLUUFLRJSCT-ABAIWWIYSA-N
MW447.44 g/mol
LogP3.69
Rot. Bonds10

About [(1S)-1-[3-carbamoyl-5-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid

[(1S)-1-[3-carbamoyl-5-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid (PubChem CID 146371729) has the molecular formula C21H23F2N5O4 and a molecular weight of 447.44 g/mol. Its IUPAC name is [(1S)-1-[3-carbamoyl-5-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-[3-carbamoyl-5-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid
PubChem CID146371729
Molecular FormulaC21H23F2N5O4
Molecular Weight447.44 g/mol
Exact Mass447.17
IUPAC Name[(1S)-1-[3-carbamoyl-5-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid
SMILESC=CC[C@H](NC(=O)O)c1cc(C(N)=O)cc(-c2c(NC(=O)[C@H](C)C=C)cnn2C(F)F)c1
InChIInChI=1S/C21H23F2N5O4/c1-4-6-15(27-21(31)32)12-7-13(9-14(8-12)18(24)29)17-16(10-25-28(17)20(22)23)26-19(30)11(3)5-2/h4-5,7-11,15,20,27H,1-2,6H2,3H3,(H2,24,29)(H,26,30)(H,31,32)/t11-,15+/m1/s1
InChIKeyBDPGLUUFLRJSCT-ABAIWWIYSA-N
XLogP3.69
TPSA139.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-fluoro-5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]phenyl]but-3-enylcarbamic acid
CID 146371675
1-[5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-3-pyridinyl]but-3-enylcarbamic acid
CID 146371710
tert-butyl-[(1S)-1-[5-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-3-pyridinyl]but-3-enyl]carbamic acid
CID 121249065
tert-butyl N-[(1S)-1-[4-[1-(difluoromethyl)-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 131747019
1-[2-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-4-pyridinyl]but-3-enylcarbamic acid
CID 146371674
[(1S)-1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid
CID 146371740
tert-butyl-[(1S)-1-[4-[1-(difluoromethyl)-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamic acid
CID 121249038
tert-butyl N-[(1S)-1-[3-fluoro-5-[1-methyl-4-[[(2R)-2-methylbut-3-enyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamate
CID 151669448
tert-butyl N-[(1S)-1-[4-[4-(but-3-enoylamino)-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 118277226
[(2S)-1-[1-[2-(2-methylbut-3-enoylamino)phenyl]ethylamino]-1-oxopent-4-en-2-yl]carbamic acid
CID 134519943
benzyl N-[(1S)-1-[4-[4-[[(2R)-2-methylbut-3-enoyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 140775214
(2R)-2-methyl-N-(1-methyl-5-pyridin-4-ylpyrazol-4-yl)but-3-enamide
CID 175861442

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-carbamoyl-5-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid?
The IUPAC name of [(1S)-1-[3-carbamoyl-5-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid (CID 146371729) is [(1S)-1-[3-carbamoyl-5-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid.
What is the SMILES notation for [(1S)-1-[3-carbamoyl-5-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid?
The canonical SMILES for [(1S)-1-[3-carbamoyl-5-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid is C=CC[C@H](NC(=O)O)c1cc(C(N)=O)cc(-c2c(NC(=O)[C@H](C)C=C)cnn2C(F)F)c1.
What is the InChIKey of [(1S)-1-[3-carbamoyl-5-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid?
The InChIKey is BDPGLUUFLRJSCT-ABAIWWIYSA-N. The full InChI is InChI=1S/C21H23F2N5O4/c1-4-6-15(27-21(31)32)12-7-13(9-14(8-12)18(24)29)17-16(10-25-28(17)20(22)23)26-19(30)11(3)5-2/h4-5,7-11,15,20,27H,1-2,6H2,3H3,(H2,24,29)(H,26,30)(H,31,32)/t11-,15+/m1/s1.
What are the key properties of [(1S)-1-[3-carbamoyl-5-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid?
[(1S)-1-[3-carbamoyl-5-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid has a molecular weight of 447.44 g/mol, XLogP of 3.69, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3-carbamoyl-5-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid is sourced from PubChem (CID 146371729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).