N-[[(1R)-2-[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]ethyl]carbamoyl]formamide

C24H23F2N5O4 — CID 88973936

IUPACN-[[(1R)-2-[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]ethyl]carbamoyl]formamide
SMILESCc1n[nH]c(C)c1-c1ccc([C@H](CN2Cc3ccc(OC(F)F)cc3C2=O)NC(=O)NC=O)cc1
InChIInChI=1S/C24H23F2N5O4/c1-13-21(14(2)30-29-13)16-5-3-15(4-6-16)20(28-24(34)27-12-32)11-31-10-17-7-8-18(35-23(25)26)9-19(17)22(31)33/h3-9,12,20,23H,10-11H2,1-2H3,(H,29,30)(H2,27,28,32,34)/t20-/m0/s1
InChIKeyIMTHFOSBOCHMIA-FQEVSTJZSA-N
MW483.48 g/mol
LogP3.45
Rot. Bonds8

About N-[[(1R)-2-[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]ethyl]carbamoyl]formamide

N-[[(1R)-2-[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]ethyl]carbamoyl]formamide (PubChem CID 88973936) has the molecular formula C24H23F2N5O4 and a molecular weight of 483.48 g/mol. Its IUPAC name is N-[[(1R)-2-[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]ethyl]carbamoyl]formamide.

Molecular Properties

Compound NameN-[[(1R)-2-[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]ethyl]carbamoyl]formamide
PubChem CID88973936
Molecular FormulaC24H23F2N5O4
Molecular Weight483.48 g/mol
Exact Mass483.17
IUPAC NameN-[[(1R)-2-[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]ethyl]carbamoyl]formamide
SMILESCc1n[nH]c(C)c1-c1ccc([C@H](CN2Cc3ccc(OC(F)F)cc3C2=O)NC(=O)NC=O)cc1
InChIInChI=1S/C24H23F2N5O4/c1-13-21(14(2)30-29-13)16-5-3-15(4-6-16)20(28-24(34)27-12-32)11-31-10-17-7-8-18(35-23(25)26)9-19(17)22(31)33/h3-9,12,20,23H,10-11H2,1-2H3,(H,29,30)(H2,27,28,32,34)/t20-/m0/s1
InChIKeyIMTHFOSBOCHMIA-FQEVSTJZSA-N
XLogP3.45
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R)-2-[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]ethyl]carbamoyl]formamide?
The IUPAC name of N-[[(1R)-2-[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]ethyl]carbamoyl]formamide (CID 88973936) is N-[[(1R)-2-[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]ethyl]carbamoyl]formamide.
What is the SMILES notation for N-[[(1R)-2-[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]ethyl]carbamoyl]formamide?
The canonical SMILES for N-[[(1R)-2-[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]ethyl]carbamoyl]formamide is Cc1n[nH]c(C)c1-c1ccc([C@H](CN2Cc3ccc(OC(F)F)cc3C2=O)NC(=O)NC=O)cc1.
What is the InChIKey of N-[[(1R)-2-[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]ethyl]carbamoyl]formamide?
The InChIKey is IMTHFOSBOCHMIA-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23F2N5O4/c1-13-21(14(2)30-29-13)16-5-3-15(4-6-16)20(28-24(34)27-12-32)11-31-10-17-7-8-18(35-23(25)26)9-19(17)22(31)33/h3-9,12,20,23H,10-11H2,1-2H3,(H,29,30)(H2,27,28,32,34)/t20-/m0/s1.
What are the key properties of N-[[(1R)-2-[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]ethyl]carbamoyl]formamide?
N-[[(1R)-2-[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]ethyl]carbamoyl]formamide has a molecular weight of 483.48 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R)-2-[5-(difluoromethoxy)-3-oxo-1H-isoindol-2-yl]-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]ethyl]carbamoyl]formamide is sourced from PubChem (CID 88973936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).