1-(cyclopentylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]urea;tris(2,2,2-trifluoroacetic acid)

C31H44F9N7O7 — CID 117077610

IUPAC1-(cyclopentylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]urea;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN(CC1CCCC1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1N(C)CCN(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H41N7O.3C2HF3O2/c1-29(2)12-14-31(5)24-16-21(22-17-26-27-18-22)10-11-23(24)28-25(33)32(15-13-30(3)4)19-20-8-6-7-9-20;3*3-2(4,5)1(6)7/h10-11,16-18,20H,6-9,12-15,19H2,1-5H3,(H,26,27)(H,28,33);3*(H,6,7)
InChIKeyNJRZGBSMRGOTRJ-UHFFFAOYSA-N
MW797.72 g/mol
LogP5.56
Rot. Bonds11

About 1-(cyclopentylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]urea;tris(2,2,2-trifluoroacetic acid)

1-(cyclopentylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]urea;tris(2,2,2-trifluoroacetic acid) (PubChem CID 117077610) has the molecular formula C31H44F9N7O7 and a molecular weight of 797.72 g/mol. Its IUPAC name is 1-(cyclopentylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]urea;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(cyclopentylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]urea;tris(2,2,2-trifluoroacetic acid)
PubChem CID117077610
Molecular FormulaC31H44F9N7O7
Molecular Weight797.72 g/mol
Exact Mass797.32
IUPAC Name1-(cyclopentylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]urea;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN(CC1CCCC1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1N(C)CCN(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H41N7O.3C2HF3O2/c1-29(2)12-14-31(5)24-16-21(22-17-26-27-18-22)10-11-23(24)28-25(33)32(15-13-30(3)4)19-20-8-6-7-9-20;3*3-2(4,5)1(6)7/h10-11,16-18,20H,6-9,12-15,19H2,1-5H3,(H,26,27)(H,28,33);3*(H,6,7)
InChIKeyNJRZGBSMRGOTRJ-UHFFFAOYSA-N
XLogP5.56
TPSA182.64 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.72
LogP ≤ 55.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopentylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]urea;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(cyclopentylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]urea;tris(2,2,2-trifluoroacetic acid) (CID 117077610) is 1-(cyclopentylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]urea;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(cyclopentylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]urea;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(cyclopentylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]urea;tris(2,2,2-trifluoroacetic acid) is CN(C)CCN(CC1CCCC1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1N(C)CCN(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(cyclopentylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]urea;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is NJRZGBSMRGOTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N7O.3C2HF3O2/c1-29(2)12-14-31(5)24-16-21(22-17-26-27-18-22)10-11-23(24)28-25(33)32(15-13-30(3)4)19-20-8-6-7-9-20;3*3-2(4,5)1(6)7/h10-11,16-18,20H,6-9,12-15,19H2,1-5H3,(H,26,27)(H,28,33);3*(H,6,7).
What are the key properties of 1-(cyclopentylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]urea;tris(2,2,2-trifluoroacetic acid)?
1-(cyclopentylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]urea;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 797.72 g/mol, XLogP of 5.56, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopentylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]urea;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).