N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzamide

C23H28F2N4O — CID 118304108

IUPACN-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzamide
SMILESO=C(Nc1cnn(CC2CC2)c1)c1cccc(C2CC2NC2CCC(F)(F)CC2)c1
InChIInChI=1S/C23H28F2N4O/c24-23(25)8-6-18(7-9-23)27-21-11-20(21)16-2-1-3-17(10-16)22(30)28-19-12-26-29(14-19)13-15-4-5-15/h1-3,10,12,14-15,18,20-21,27H,4-9,11,13H2,(H,28,30)
InChIKeyHUHNBJORQAYYSI-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.57
Rot. Bonds7

About N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzamide

N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzamide (PubChem CID 118304108) has the molecular formula C23H28F2N4O and a molecular weight of 414.50 g/mol. Its IUPAC name is N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzamide.

Molecular Properties

Compound NameN-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzamide
PubChem CID118304108
Molecular FormulaC23H28F2N4O
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC NameN-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzamide
SMILESO=C(Nc1cnn(CC2CC2)c1)c1cccc(C2CC2NC2CCC(F)(F)CC2)c1
InChIInChI=1S/C23H28F2N4O/c24-23(25)8-6-18(7-9-23)27-21-11-20(21)16-2-1-3-17(10-16)22(30)28-19-12-26-29(14-19)13-15-4-5-15/h1-3,10,12,14-15,18,20-21,27H,4-9,11,13H2,(H,28,30)
InChIKeyHUHNBJORQAYYSI-UHFFFAOYSA-N
XLogP4.57
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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US10807959, Example 107
CID 146388304
US10807959, Example 106
CID 146388344
US10807959, Example 105
CID 146388357
US10807959, Example 109
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US10844044, Example 190
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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzamide?
The IUPAC name of N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzamide (CID 118304108) is N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzamide.
What is the SMILES notation for N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzamide?
The canonical SMILES for N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzamide is O=C(Nc1cnn(CC2CC2)c1)c1cccc(C2CC2NC2CCC(F)(F)CC2)c1.
What is the InChIKey of N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzamide?
The InChIKey is HUHNBJORQAYYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O/c24-23(25)8-6-18(7-9-23)27-21-11-20(21)16-2-1-3-17(10-16)22(30)28-19-12-26-29(14-19)13-15-4-5-15/h1-3,10,12,14-15,18,20-21,27H,4-9,11,13H2,(H,28,30).
What are the key properties of N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzamide?
N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzamide has a molecular weight of 414.50 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]benzamide is sourced from PubChem (CID 118304108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).