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

C23H29F2N5O3 — CID 131746981

IUPACtert-butyl N-[(1S)-1-[4-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)c1cc(-c2c(NC(=O)[C@H](C)C=C)cnn2C(F)F)ccn1
InChIInChI=1S/C23H29F2N5O3/c1-7-9-16(29-22(32)33-23(4,5)6)17-12-15(10-11-26-17)19-18(13-27-30(19)21(24)25)28-20(31)14(3)8-2/h7-8,10-14,16,21H,1-2,9H2,3-6H3,(H,28,31)(H,29,32)/t14-,16+/m1/s1
InChIKeyKGPRXBWGJPBPQZ-ZBFHGGJFSA-N
MW461.51 g/mol
LogP5.24
Rot. Bonds9

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

tert-butyl N-[(1S)-1-[4-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate (PubChem CID 131746981) has the molecular formula C23H29F2N5O3 and a molecular weight of 461.51 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
PubChem CID131746981
Molecular FormulaC23H29F2N5O3
Molecular Weight461.51 g/mol
Exact Mass461.22
IUPAC Nametert-butyl N-[(1S)-1-[4-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)c1cc(-c2c(NC(=O)[C@H](C)C=C)cnn2C(F)F)ccn1
InChIInChI=1S/C23H29F2N5O3/c1-7-9-16(29-22(32)33-23(4,5)6)17-12-15(10-11-26-17)19-18(13-27-30(19)21(24)25)28-20(31)14(3)8-2/h7-8,10-14,16,21H,1-2,9H2,3-6H3,(H,28,31)(H,29,32)/t14-,16+/m1/s1
InChIKeyKGPRXBWGJPBPQZ-ZBFHGGJFSA-N
XLogP5.24
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate (CID 131746981) is tert-butyl N-[(1S)-1-[4-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate is C=CC[C@H](NC(=O)OC(C)(C)C)c1cc(-c2c(NC(=O)[C@H](C)C=C)cnn2C(F)F)ccn1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate?
The InChIKey is KGPRXBWGJPBPQZ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C23H29F2N5O3/c1-7-9-16(29-22(32)33-23(4,5)6)17-12-15(10-11-26-17)19-18(13-27-30(19)21(24)25)28-20(31)14(3)8-2/h7-8,10-14,16,21H,1-2,9H2,3-6H3,(H,28,31)(H,29,32)/t14-,16+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate?
tert-butyl N-[(1S)-1-[4-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate has a molecular weight of 461.51 g/mol, XLogP of 5.24, 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-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate is sourced from PubChem (CID 131746981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).