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

C23H29F2N5O3 — CID 121249038

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

tert-butyl-[(1S)-1-[4-[1-(difluoromethyl)-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamic acid (PubChem CID 121249038) has the molecular formula C23H29F2N5O3 and a molecular weight of 461.51 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-[4-[1-(difluoromethyl)-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(1S)-1-[4-[1-(difluoromethyl)-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamic acid
• PubChem CID: 121249038
• Molecular Formula: C23H29F2N5O3
• Molecular Weight: 461.51 g/mol
• Exact Mass: 461.22
• IUPAC Name: tert-butyl-[(1S)-1-[4-[1-(difluoromethyl)-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamic acid
• SMILES: C=CC[C@@H](c1cc(-c2c(NC(=O)C(C)C=C)cnn2C(F)F)ccn1)N(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C23H29F2N5O3/c1-7-9-18(29(22(32)33)23(4,5)6)16-12-15(10-11-26-16)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-/m0/s1
• InChIKey: ZHBCRYZYAWTWTA-IBYPIGCZSA-N
• XLogP: 5.50
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.51
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-1-[4-[1-(difluoromethyl)-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamic acid?

The IUPAC name of tert-butyl-[(1S)-1-[4-[1-(difluoromethyl)-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamic acid (CID 121249038) is tert-butyl-[(1S)-1-[4-[1-(difluoromethyl)-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamic acid.

What is the SMILES notation for tert-butyl-[(1S)-1-[4-[1-(difluoromethyl)-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamic acid?

The canonical SMILES for tert-butyl-[(1S)-1-[4-[1-(difluoromethyl)-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamic acid is C=CC[C@@H](c1cc(-c2c(NC(=O)C(C)C=C)cnn2C(F)F)ccn1)N(C(=O)O)C(C)(C)C.

What is the InChIKey of tert-butyl-[(1S)-1-[4-[1-(difluoromethyl)-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamic acid?

The InChIKey is ZHBCRYZYAWTWTA-IBYPIGCZSA-N. The full InChI is InChI=1S/C23H29F2N5O3/c1-7-9-18(29(22(32)33)23(4,5)6)16-12-15(10-11-26-16)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-/m0/s1.

What are the key properties of tert-butyl-[(1S)-1-[4-[1-(difluoromethyl)-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamic acid?

tert-butyl-[(1S)-1-[4-[1-(difluoromethyl)-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-2-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-[4-[1-(difluoromethyl)-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamic acid is sourced from PubChem (CID 121249038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).