1-(5-tert-butyl-2,2-difluoro-1,3-dihydroinden-1-yl)-3-(1H-indazol-4-yl)urea

C21H22F2N4O — CID 11234482

IUPAC1-(5-tert-butyl-2,2-difluoro-1,3-dihydroinden-1-yl)-3-(1H-indazol-4-yl)urea
SMILESCC(C)(C)c1ccc2c(c1)CC(F)(F)C2NC(=O)Nc1cccc2[nH]ncc12
InChIInChI=1S/C21H22F2N4O/c1-20(2,3)13-7-8-14-12(9-13)10-21(22,23)18(14)26-19(28)25-16-5-4-6-17-15(16)11-24-27-17/h4-9,11,18H,10H2,1-3H3,(H,24,27)(H2,25,26,28)
InChIKeyBGZQKFANVOPJDS-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.91
Rot. Bonds2

About 1-(5-tert-butyl-2,2-difluoro-1,3-dihydroinden-1-yl)-3-(1H-indazol-4-yl)urea

1-(5-tert-butyl-2,2-difluoro-1,3-dihydroinden-1-yl)-3-(1H-indazol-4-yl)urea (PubChem CID 11234482) has the molecular formula C21H22F2N4O and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-(5-tert-butyl-2,2-difluoro-1,3-dihydroinden-1-yl)-3-(1H-indazol-4-yl)urea.

Molecular Properties

Compound Name1-(5-tert-butyl-2,2-difluoro-1,3-dihydroinden-1-yl)-3-(1H-indazol-4-yl)urea
PubChem CID11234482
Molecular FormulaC21H22F2N4O
Molecular Weight384.43 g/mol
Exact Mass384.18
IUPAC Name1-(5-tert-butyl-2,2-difluoro-1,3-dihydroinden-1-yl)-3-(1H-indazol-4-yl)urea
SMILESCC(C)(C)c1ccc2c(c1)CC(F)(F)C2NC(=O)Nc1cccc2[nH]ncc12
InChIInChI=1S/C21H22F2N4O/c1-20(2,3)13-7-8-14-12(9-13)10-21(22,23)18(14)26-19(28)25-16-5-4-6-17-15(16)11-24-27-17/h4-9,11,18H,10H2,1-3H3,(H,24,27)(H2,25,26,28)
InChIKeyBGZQKFANVOPJDS-UHFFFAOYSA-N
XLogP4.91
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2,2-difluoro-1,3-dihydroinden-1-yl)-3-(1H-indazol-4-yl)urea?
The IUPAC name of 1-(5-tert-butyl-2,2-difluoro-1,3-dihydroinden-1-yl)-3-(1H-indazol-4-yl)urea (CID 11234482) is 1-(5-tert-butyl-2,2-difluoro-1,3-dihydroinden-1-yl)-3-(1H-indazol-4-yl)urea.
What is the SMILES notation for 1-(5-tert-butyl-2,2-difluoro-1,3-dihydroinden-1-yl)-3-(1H-indazol-4-yl)urea?
The canonical SMILES for 1-(5-tert-butyl-2,2-difluoro-1,3-dihydroinden-1-yl)-3-(1H-indazol-4-yl)urea is CC(C)(C)c1ccc2c(c1)CC(F)(F)C2NC(=O)Nc1cccc2[nH]ncc12.
What is the InChIKey of 1-(5-tert-butyl-2,2-difluoro-1,3-dihydroinden-1-yl)-3-(1H-indazol-4-yl)urea?
The InChIKey is BGZQKFANVOPJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O/c1-20(2,3)13-7-8-14-12(9-13)10-21(22,23)18(14)26-19(28)25-16-5-4-6-17-15(16)11-24-27-17/h4-9,11,18H,10H2,1-3H3,(H,24,27)(H2,25,26,28).
What are the key properties of 1-(5-tert-butyl-2,2-difluoro-1,3-dihydroinden-1-yl)-3-(1H-indazol-4-yl)urea?
1-(5-tert-butyl-2,2-difluoro-1,3-dihydroinden-1-yl)-3-(1H-indazol-4-yl)urea has a molecular weight of 384.43 g/mol, XLogP of 4.91, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2,2-difluoro-1,3-dihydroinden-1-yl)-3-(1H-indazol-4-yl)urea is sourced from PubChem (CID 11234482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).