5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(1-methylpyrazol-4-yl)benzamide

C20H23F3N4O — CID 118304284

IUPAC5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(1-methylpyrazol-4-yl)benzamide
SMILESCn1cc(NC(=O)c2cc(C3CC3NC3CCC(F)(F)CC3)ccc2F)cn1
InChIInChI=1S/C20H23F3N4O/c1-27-11-14(10-24-27)26-19(28)16-8-12(2-3-17(16)21)15-9-18(15)25-13-4-6-20(22,23)7-5-13/h2-3,8,10-11,13,15,18,25H,4-7,9H2,1H3,(H,26,28)
InChIKeyQUVRSLKZEWZNPT-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.83
Rot. Bonds5

About 5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(1-methylpyrazol-4-yl)benzamide

5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(1-methylpyrazol-4-yl)benzamide (PubChem CID 118304284) has the molecular formula C20H23F3N4O and a molecular weight of 392.43 g/mol. Its IUPAC name is 5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(1-methylpyrazol-4-yl)benzamide.

Molecular Properties

Compound Name5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(1-methylpyrazol-4-yl)benzamide
PubChem CID118304284
Molecular FormulaC20H23F3N4O
Molecular Weight392.43 g/mol
Exact Mass392.18
IUPAC Name5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(1-methylpyrazol-4-yl)benzamide
SMILESCn1cc(NC(=O)c2cc(C3CC3NC3CCC(F)(F)CC3)ccc2F)cn1
InChIInChI=1S/C20H23F3N4O/c1-27-11-14(10-24-27)26-19(28)16-8-12(2-3-17(16)21)15-9-18(15)25-13-4-6-20(22,23)7-5-13/h2-3,8,10-11,13,15,18,25H,4-7,9H2,1H3,(H,26,28)
InChIKeyQUVRSLKZEWZNPT-UHFFFAOYSA-N
XLogP3.83
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 155557232
CID 155557232
N-[1-(4-tert-butylphenyl)ethyl]-3-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 4283376
N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide
CID 118408862
N-[2-(3-phenylpyrazol-1-yl)ethyl]benzamide
CID 118524377
N-(1-cyclobutylpyrazol-4-yl)-2-fluoro-3-(1-methylpyrazol-4-yl)benzamide
CID 165129966
US10138222, Example 105
CID 134325382
US10807959, Example 107
CID 146388304
US10807959, Example 106
CID 146388344
US10807959, Example 105
CID 146388357
US10807959, Example 109
CID 146388358
US10844044, Example 197
CID 146455700
US10844044, Example 165
CID 146455822

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(1-methylpyrazol-4-yl)benzamide?
The IUPAC name of 5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(1-methylpyrazol-4-yl)benzamide (CID 118304284) is 5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(1-methylpyrazol-4-yl)benzamide.
What is the SMILES notation for 5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(1-methylpyrazol-4-yl)benzamide?
The canonical SMILES for 5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(1-methylpyrazol-4-yl)benzamide is Cn1cc(NC(=O)c2cc(C3CC3NC3CCC(F)(F)CC3)ccc2F)cn1.
What is the InChIKey of 5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(1-methylpyrazol-4-yl)benzamide?
The InChIKey is QUVRSLKZEWZNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O/c1-27-11-14(10-24-27)26-19(28)16-8-12(2-3-17(16)21)15-9-18(15)25-13-4-6-20(22,23)7-5-13/h2-3,8,10-11,13,15,18,25H,4-7,9H2,1H3,(H,26,28).
What are the key properties of 5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(1-methylpyrazol-4-yl)benzamide?
5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(1-methylpyrazol-4-yl)benzamide has a molecular weight of 392.43 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-2-fluoro-N-(1-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 118304284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).