1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(2-fluorophenyl)urea

C22H28FN7O2 — CID 143600694

IUPAC1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(2-fluorophenyl)urea
SMILESO=C(Nc1ccccc1F)Nc1cn[nH]c1C1=NC2CCC(CN3CCOCC3)C[C@@H]2N1
InChIInChI=1S/C22H28FN7O2/c23-15-3-1-2-4-16(15)27-22(31)28-19-12-24-29-20(19)21-25-17-6-5-14(11-18(17)26-21)13-30-7-9-32-10-8-30/h1-4,12,14,17-18H,5-11,13H2,(H,24,29)(H,25,26)(H2,27,28,31)/t14?,17?,18-/m0/s1
InChIKeyRKOHUDVXMJSUSE-UYJHFMRCSA-N
MW441.51 g/mol
LogP2.41
Rot. Bonds5

About 1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(2-fluorophenyl)urea

1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(2-fluorophenyl)urea (PubChem CID 143600694) has the molecular formula C22H28FN7O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is 1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(2-fluorophenyl)urea
PubChem CID143600694
Molecular FormulaC22H28FN7O2
Molecular Weight441.51 g/mol
Exact Mass441.23
IUPAC Name1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(2-fluorophenyl)urea
SMILESO=C(Nc1ccccc1F)Nc1cn[nH]c1C1=NC2CCC(CN3CCOCC3)C[C@@H]2N1
InChIInChI=1S/C22H28FN7O2/c23-15-3-1-2-4-16(15)27-22(31)28-19-12-24-29-20(19)21-25-17-6-5-14(11-18(17)26-21)13-30-7-9-32-10-8-30/h1-4,12,14,17-18H,5-11,13H2,(H,24,29)(H,25,26)(H2,27,28,31)/t14?,17?,18-/m0/s1
InChIKeyRKOHUDVXMJSUSE-UYJHFMRCSA-N
XLogP2.41
TPSA106.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(2-fluorophenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(2-fluorophenyl)urea (CID 143600694) is 1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(2-fluorophenyl)urea is O=C(Nc1ccccc1F)Nc1cn[nH]c1C1=NC2CCC(CN3CCOCC3)C[C@@H]2N1.
What is the InChIKey of 1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(2-fluorophenyl)urea?
The InChIKey is RKOHUDVXMJSUSE-UYJHFMRCSA-N. The full InChI is InChI=1S/C22H28FN7O2/c23-15-3-1-2-4-16(15)27-22(31)28-19-12-24-29-20(19)21-25-17-6-5-14(11-18(17)26-21)13-30-7-9-32-10-8-30/h1-4,12,14,17-18H,5-11,13H2,(H,24,29)(H,25,26)(H2,27,28,31)/t14?,17?,18-/m0/s1.
What are the key properties of 1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(2-fluorophenyl)urea?
1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(2-fluorophenyl)urea has a molecular weight of 441.51 g/mol, XLogP of 2.41, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 143600694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).