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

C22H27F2N7O2 — CID 143600812

IUPAC1-(2,5-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea
SMILESO=C(Nc1cc(F)ccc1F)Nc1cn[nH]c1C1=NC2CCC(CN3CCOCC3)CC2N1
InChIInChI=1S/C22H27F2N7O2/c23-14-2-3-15(24)17(10-14)28-22(32)29-19-11-25-30-20(19)21-26-16-4-1-13(9-18(16)27-21)12-31-5-7-33-8-6-31/h2-3,10-11,13,16,18H,1,4-9,12H2,(H,25,30)(H,26,27)(H2,28,29,32)
InChIKeyIRBZNSBKEXXWBA-UHFFFAOYSA-N
MW459.50 g/mol
LogP2.55
Rot. Bonds5

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

1-(2,5-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea (PubChem CID 143600812) has the molecular formula C22H27F2N7O2 and a molecular weight of 459.50 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea
PubChem CID143600812
Molecular FormulaC22H27F2N7O2
Molecular Weight459.50 g/mol
Exact Mass459.22
IUPAC Name1-(2,5-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea
SMILESO=C(Nc1cc(F)ccc1F)Nc1cn[nH]c1C1=NC2CCC(CN3CCOCC3)CC2N1
InChIInChI=1S/C22H27F2N7O2/c23-14-2-3-15(24)17(10-14)28-22(32)29-19-11-25-30-20(19)21-26-16-4-1-13(9-18(16)27-21)12-31-5-7-33-8-6-31/h2-3,10-11,13,16,18H,1,4-9,12H2,(H,25,30)(H,26,27)(H2,28,29,32)
InChIKeyIRBZNSBKEXXWBA-UHFFFAOYSA-N
XLogP2.55
TPSA106.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1H-pyrazol-4-yl)urea
CID 53503714
N-[(1-morpholin-4-ylcyclohexyl)methyl]-N'-[4-(1H-pyrazol-5-yl)phenyl]urea
CID 72932287
1-(2,6-difluorophenyl)-3-[5-[(7Z)-6-methyl-9-methylidene-6-(morpholin-4-ylmethyl)-4,5-dihydro-1H-1,3-diazonin-2-yl]-1H-pyrazol-4-yl]urea
CID 117877171
4-[3-fluoro-5-[[6-(1H-pyrazol-4-ylamino)-2H-pyrazolo[4,3-d]pyrimidin-1-yl]methyl]phenyl]morpholin-3-one
CID 142790424
1-[5-[[2-(cyclopropen-1-ylmethyl)-4-(morpholin-4-ylmethyl)anilino]methyl]-1H-pyrazol-4-yl]-3-(3,4-difluorophenyl)urea
CID 143254272
1-(3-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea
CID 143500418
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
1-(2,6-difluorophenyl)-3-[5-[7-(morpholin-4-ylmethyl)-4,5-dihydro-1H-1-benzazepin-2-yl]-1H-pyrazol-4-yl]urea
CID 163999347
4-[5-(2,6-Difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine
CID 170547168
4-[5-(2,6-Difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-8-yl]morpholine
CID 170547209
4-[5-(2,6-Difluorophenyl)-7-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine
CID 171630090
3-[4-(ethylcarbamoylamino)-1H-pyrazol-5-yl]-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 75473898

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea?
The IUPAC name of 1-(2,5-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea (CID 143600812) is 1-(2,5-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea is O=C(Nc1cc(F)ccc1F)Nc1cn[nH]c1C1=NC2CCC(CN3CCOCC3)CC2N1.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea?
The InChIKey is IRBZNSBKEXXWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N7O2/c23-14-2-3-15(24)17(10-14)28-22(32)29-19-11-25-30-20(19)21-26-16-4-1-13(9-18(16)27-21)12-31-5-7-33-8-6-31/h2-3,10-11,13,16,18H,1,4-9,12H2,(H,25,30)(H,26,27)(H2,28,29,32).
What are the key properties of 1-(2,5-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea?
1-(2,5-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea has a molecular weight of 459.50 g/mol, XLogP of 2.55, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea is sourced from PubChem (CID 143600812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).