(4-chloro-1H-benzimidazol-2-yl)-[3-[[4-chloro-2-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-benzimidazol-5-yl]methyl-methylamino]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone

C35H30Cl2F3N9O2 — CID 177022107

IUPAC(4-chloro-1H-benzimidazol-2-yl)-[3-[[4-chloro-2-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-benzimidazol-5-yl]methyl-methylamino]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
SMILESCC1c2c(N(C)Cc3ccc4[nH]c(C(=O)N5CCc6ccccc6C5C(F)(F)F)nc4c3Cl)cnn2CCN1C(=O)c1nc2c(Cl)cccc2[nH]1
InChIInChI=1S/C35H30Cl2F3N9O2/c1-18-29-25(16-41-49(29)15-14-47(18)33(50)31-42-23-9-5-8-22(36)27(23)44-31)46(2)17-20-10-11-24-28(26(20)37)45-32(43-24)34(51)48-13-12-19-6-3-4-7-21(19)30(48)35(38,39)40/h3-11,16,18,30H,12-15,17H2,1-2H3,(H,42,44)(H,43,45)
InChIKeyNURDUZXCWWVVHG-UHFFFAOYSA-N
MW736.59 g/mol
LogP7.10
Rot. Bonds5

About (4-chloro-1H-benzimidazol-2-yl)-[3-[[4-chloro-2-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-benzimidazol-5-yl]methyl-methylamino]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone

(4-chloro-1H-benzimidazol-2-yl)-[3-[[4-chloro-2-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-benzimidazol-5-yl]methyl-methylamino]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone (PubChem CID 177022107) has the molecular formula C35H30Cl2F3N9O2 and a molecular weight of 736.59 g/mol. Its IUPAC name is (4-chloro-1H-benzimidazol-2-yl)-[3-[[4-chloro-2-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-benzimidazol-5-yl]methyl-methylamino]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1H-benzimidazol-2-yl)-[3-[[4-chloro-2-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-benzimidazol-5-yl]methyl-methylamino]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
PubChem CID177022107
Molecular FormulaC35H30Cl2F3N9O2
Molecular Weight736.59 g/mol
Exact Mass735.19
IUPAC Name(4-chloro-1H-benzimidazol-2-yl)-[3-[[4-chloro-2-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-benzimidazol-5-yl]methyl-methylamino]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
SMILESCC1c2c(N(C)Cc3ccc4[nH]c(C(=O)N5CCc6ccccc6C5C(F)(F)F)nc4c3Cl)cnn2CCN1C(=O)c1nc2c(Cl)cccc2[nH]1
InChIInChI=1S/C35H30Cl2F3N9O2/c1-18-29-25(16-41-49(29)15-14-47(18)33(50)31-42-23-9-5-8-22(36)27(23)44-31)46(2)17-20-10-11-24-28(26(20)37)45-32(43-24)34(51)48-13-12-19-6-3-4-7-21(19)30(48)35(38,39)40/h3-11,16,18,30H,12-15,17H2,1-2H3,(H,42,44)(H,43,45)
InChIKeyNURDUZXCWWVVHG-UHFFFAOYSA-N
XLogP7.10
TPSA119.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.59
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4-chloro-1H-benzimidazol-2-yl)-[3-[[4-chloro-2-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-benzimidazol-5-yl]methyl-methylamino]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone with MolForge

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Related Compounds

US10894784, Example 70.01
CID 129261645
US10894784, Example 70.02
CID 137490132
US10807952, Cmp No. 1
CID 126618525
US11407738, Example 00356
CID 126623823
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 126643527
US10894784, Example 122.02
CID 129245351
US10894784, Example 75.02
CID 129261577
US10894784, Example 75.03
CID 129245372
US10894784, Example 122.03
CID 129261425
(1R,3S,5R)-2-[2-(3-acetyl-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[3-(4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 126618526
1-[4-[1-[2-[[4-chloro-6-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 132202489
1-[4-[1-[2-[[6-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 132202495

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1H-benzimidazol-2-yl)-[3-[[4-chloro-2-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-benzimidazol-5-yl]methyl-methylamino]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone?
The IUPAC name of (4-chloro-1H-benzimidazol-2-yl)-[3-[[4-chloro-2-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-benzimidazol-5-yl]methyl-methylamino]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone (CID 177022107) is (4-chloro-1H-benzimidazol-2-yl)-[3-[[4-chloro-2-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-benzimidazol-5-yl]methyl-methylamino]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone.
What is the SMILES notation for (4-chloro-1H-benzimidazol-2-yl)-[3-[[4-chloro-2-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-benzimidazol-5-yl]methyl-methylamino]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone?
The canonical SMILES for (4-chloro-1H-benzimidazol-2-yl)-[3-[[4-chloro-2-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-benzimidazol-5-yl]methyl-methylamino]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone is CC1c2c(N(C)Cc3ccc4[nH]c(C(=O)N5CCc6ccccc6C5C(F)(F)F)nc4c3Cl)cnn2CCN1C(=O)c1nc2c(Cl)cccc2[nH]1.
What is the InChIKey of (4-chloro-1H-benzimidazol-2-yl)-[3-[[4-chloro-2-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-benzimidazol-5-yl]methyl-methylamino]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone?
The InChIKey is NURDUZXCWWVVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30Cl2F3N9O2/c1-18-29-25(16-41-49(29)15-14-47(18)33(50)31-42-23-9-5-8-22(36)27(23)44-31)46(2)17-20-10-11-24-28(26(20)37)45-32(43-24)34(51)48-13-12-19-6-3-4-7-21(19)30(48)35(38,39)40/h3-11,16,18,30H,12-15,17H2,1-2H3,(H,42,44)(H,43,45).
What are the key properties of (4-chloro-1H-benzimidazol-2-yl)-[3-[[4-chloro-2-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-benzimidazol-5-yl]methyl-methylamino]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone?
(4-chloro-1H-benzimidazol-2-yl)-[3-[[4-chloro-2-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-benzimidazol-5-yl]methyl-methylamino]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone has a molecular weight of 736.59 g/mol, XLogP of 7.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1H-benzimidazol-2-yl)-[3-[[4-chloro-2-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-benzimidazol-5-yl]methyl-methylamino]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone is sourced from PubChem (CID 177022107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).