tert-butyl N-[(1S)-1-[4-[4-(but-3-enoylamino)-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate

C22H27F2N5O3 — CID 118277226

IUPACtert-butyl N-[(1S)-1-[4-[4-(but-3-enoylamino)-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
SMILESC=CCC(=O)Nc1cnn(C(F)F)c1-c1ccnc([C@H](CC=C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H27F2N5O3/c1-6-8-15(28-21(31)32-22(3,4)5)16-12-14(10-11-25-16)19-17(27-18(30)9-7-2)13-26-29(19)20(23)24/h6-7,10-13,15,20H,1-2,8-9H2,3-5H3,(H,27,30)(H,28,31)/t15-/m0/s1
InChIKeyZLXNPGMDOFHFQZ-HNNXBMFYSA-N
MW447.49 g/mol
LogP5.00
Rot. Bonds9

About tert-butyl N-[(1S)-1-[4-[4-(but-3-enoylamino)-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate

tert-butyl N-[(1S)-1-[4-[4-(but-3-enoylamino)-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate (PubChem CID 118277226) has the molecular formula C22H27F2N5O3 and a molecular weight of 447.49 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-[4-(but-3-enoylamino)-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-[4-(but-3-enoylamino)-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
PubChem CID118277226
Molecular FormulaC22H27F2N5O3
Molecular Weight447.49 g/mol
Exact Mass447.21
IUPAC Nametert-butyl N-[(1S)-1-[4-[4-(but-3-enoylamino)-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
SMILESC=CCC(=O)Nc1cnn(C(F)F)c1-c1ccnc([C@H](CC=C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H27F2N5O3/c1-6-8-15(28-21(31)32-22(3,4)5)16-12-14(10-11-25-16)19-17(27-18(30)9-7-2)13-26-29(19)20(23)24/h6-7,10-13,15,20H,1-2,8-9H2,3-5H3,(H,27,30)(H,28,31)/t15-/m0/s1
InChIKeyZLXNPGMDOFHFQZ-HNNXBMFYSA-N
XLogP5.00
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-1-[4-[1-(difluoromethyl)-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 131747019
tert-butyl N-[1-[4-[1-methyl-4-(2-propan-2-ylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 123965117
[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid
CID 123340008
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-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamate
CID 126739807
tert-butyl N-[1-[2-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamate
CID 174997506
(2R,6S)-6-[4-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-2-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 163255731
5-amino-1-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]pyrazole-3-carboxylic acid
CID 118277987
2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-5-nitrobenzoic acid
CID 90313532
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
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-[(1S,2R)-2-(but-3-enylcarbamoyl)cyclopropyl]-2-pyridinyl]but-3-enyl]carbamate
CID 126537614

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-[4-(but-3-enoylamino)-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-[4-(but-3-enoylamino)-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate (CID 118277226) is tert-butyl N-[(1S)-1-[4-[4-(but-3-enoylamino)-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-[4-(but-3-enoylamino)-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-[4-(but-3-enoylamino)-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate is C=CCC(=O)Nc1cnn(C(F)F)c1-c1ccnc([C@H](CC=C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-[4-(but-3-enoylamino)-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate?
The InChIKey is ZLXNPGMDOFHFQZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27F2N5O3/c1-6-8-15(28-21(31)32-22(3,4)5)16-12-14(10-11-25-16)19-17(27-18(30)9-7-2)13-26-29(19)20(23)24/h6-7,10-13,15,20H,1-2,8-9H2,3-5H3,(H,27,30)(H,28,31)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-[4-(but-3-enoylamino)-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate?
tert-butyl N-[(1S)-1-[4-[4-(but-3-enoylamino)-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate has a molecular weight of 447.49 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-[4-(but-3-enoylamino)-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate is sourced from PubChem (CID 118277226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).