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

C23H29F2N5O3 — CID 121249065

IUPACtert-butyl-[(1S)-1-[5-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-3-pyridinyl]but-3-enyl]carbamic acid
SMILESC=CC[C@@H](c1cncc(-c2c(NC(=O)[C@H](C)C=C)cnn2C(F)F)c1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C23H29F2N5O3/c1-7-9-18(29(22(32)33)23(4,5)6)15-10-16(12-26-11-15)19-17(13-27-30(19)21(24)25)28-20(31)14(3)8-2/h7-8,10-14,18,21H,1-2,9H2,3-6H3,(H,28,31)(H,32,33)/t14-,18+/m1/s1
InChIKeyUKZVQFZHWLMCNO-KDOFPFPSSA-N
MW461.51 g/mol
LogP5.50
Rot. Bonds9

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

tert-butyl-[(1S)-1-[5-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-3-pyridinyl]but-3-enyl]carbamic acid (PubChem CID 121249065) has the molecular formula C23H29F2N5O3 and a molecular weight of 461.51 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-[5-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-3-pyridinyl]but-3-enyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S)-1-[5-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-3-pyridinyl]but-3-enyl]carbamic acid
PubChem CID121249065
Molecular FormulaC23H29F2N5O3
Molecular Weight461.51 g/mol
Exact Mass461.22
IUPAC Nametert-butyl-[(1S)-1-[5-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-3-pyridinyl]but-3-enyl]carbamic acid
SMILESC=CC[C@@H](c1cncc(-c2c(NC(=O)[C@H](C)C=C)cnn2C(F)F)c1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C23H29F2N5O3/c1-7-9-18(29(22(32)33)23(4,5)6)15-10-16(12-26-11-15)19-17(13-27-30(19)21(24)25)28-20(31)14(3)8-2/h7-8,10-14,18,21H,1-2,9H2,3-6H3,(H,28,31)(H,32,33)/t14-,18+/m1/s1
InChIKeyUKZVQFZHWLMCNO-KDOFPFPSSA-N
XLogP5.50
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(1S)-1-[4-[1-(difluoromethyl)-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamic acid
CID 121249038
[(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
1-[5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-3-pyridinyl]but-3-enylcarbamic acid
CID 146371710
tert-butyl N-[(1S)-1-[4-[1-(difluoromethyl)-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 131747019
[(1S)-1-[5-[1-(difluoromethyl)-4-nitropyrazol-5-yl]-3-pyridinyl]but-3-enyl] N-tert-butylcarbamate
CID 175334996
tert-butyl N-[1-[5-[4-cyano-2-(2-methylbut-3-enoylamino)phenyl]-3-pyridinyl]but-3-enyl]carbamate
CID 123653509
(2R)-2-methyl-N-(1-methyl-5-pyridin-4-ylpyrazol-4-yl)but-3-enamide
CID 175861442
1-[5-[3-(2-methylbut-3-enoylamino)-4-pyridinyl]-3-pyridinyl]but-3-enyl carbamate
CID 174999472
1-[2-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-4-pyridinyl]but-3-enylcarbamic acid
CID 146371674
[(1S)-1-(2-bromo-4-pyridinyl)but-3-enyl]-tert-butylcarbamic acid
CID 121248938
tert-butyl N-[(1S)-1-[4-[4-(but-3-enoylamino)-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 118277226
[(1S)-1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamic acid
CID 146371740

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-1-[5-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-3-pyridinyl]but-3-enyl]carbamic acid?
The IUPAC name of 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) is tert-butyl-[(1S)-1-[5-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-3-pyridinyl]but-3-enyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S)-1-[5-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-3-pyridinyl]but-3-enyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S)-1-[5-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-3-pyridinyl]but-3-enyl]carbamic acid is C=CC[C@@H](c1cncc(-c2c(NC(=O)[C@H](C)C=C)cnn2C(F)F)c1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1S)-1-[5-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-3-pyridinyl]but-3-enyl]carbamic acid?
The InChIKey is UKZVQFZHWLMCNO-KDOFPFPSSA-N. The full InChI is InChI=1S/C23H29F2N5O3/c1-7-9-18(29(22(32)33)23(4,5)6)15-10-16(12-26-11-15)19-17(13-27-30(19)21(24)25)28-20(31)14(3)8-2/h7-8,10-14,18,21H,1-2,9H2,3-6H3,(H,28,31)(H,32,33)/t14-,18+/m1/s1.
What are the key properties of tert-butyl-[(1S)-1-[5-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-3-pyridinyl]but-3-enyl]carbamic acid?
tert-butyl-[(1S)-1-[5-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-3-pyridinyl]but-3-enyl]carbamic acid has a molecular weight of 461.51 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S)-1-[5-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-3-pyridinyl]but-3-enyl]carbamic acid is sourced from PubChem (CID 121249065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).