[3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid

C28H28F3N7O3 — CID 118355812

About [3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid

[3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid (PubChem CID 118355812) has the molecular formula C28H28F3N7O3 and a molecular weight of 567.57 g/mol. Its IUPAC name is [3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid.

Molecular Properties

• Compound Name: [3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid
• PubChem CID: 118355812
• Molecular Formula: C28H28F3N7O3
• Molecular Weight: 567.57 g/mol
• Exact Mass: 567.22
• IUPAC Name: [3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid
• SMILES: Cn1cc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CNC(=O)O)c3)c2)cn1
• InChI: InChI=1S/C28H28F3N7O3/c1-37-16-20(15-34-37)25(32-13-17-8-9-17)19-5-3-6-21(11-19)35-26(39)23-12-24(28(29,30)31)36-38(23)22-7-2-4-18(10-22)14-33-27(40)41/h2-7,10-12,15-17,25,32-33H,8-9,13-14H2,1H3,(H,35,39)(H,40,41)
• InChIKey: MNIGKWIVVAAOPQ-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 126.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.57
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid?

The IUPAC name of [3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid (CID 118355812) is [3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid.

What is the SMILES notation for [3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid?

The canonical SMILES for [3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid is Cn1cc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CNC(=O)O)c3)c2)cn1.

What is the InChIKey of [3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid?

The InChIKey is MNIGKWIVVAAOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O3/c1-37-16-20(15-34-37)25(32-13-17-8-9-17)19-5-3-6-21(11-19)35-26(39)23-12-24(28(29,30)31)36-38(23)22-7-2-4-18(10-22)14-33-27(40)41/h2-7,10-12,15-17,25,32-33H,8-9,13-14H2,1H3,(H,35,39)(H,40,41).

What are the key properties of [3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid?

[3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid has a molecular weight of 567.57 g/mol, XLogP of 4.73, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid is sourced from PubChem (CID 118355812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).