[3-[5-[[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid

C29H27F3N6O3 — CID 175103588

About [3-[5-[[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid

[3-[5-[[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid (PubChem CID 175103588) has the molecular formula C29H27F3N6O3 and a molecular weight of 564.57 g/mol. Its IUPAC name is [3-[5-[[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid.

Molecular Properties

• Compound Name: [3-[5-[[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid
• PubChem CID: 175103588
• Molecular Formula: C29H27F3N6O3
• Molecular Weight: 564.57 g/mol
• Exact Mass: 564.21
• IUPAC Name: [3-[5-[[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid
• SMILES: O=C(O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3ccccn3)c2)c1
• InChI: InChI=1S/C29H27F3N6O3/c30-29(31,32)25-15-24(38(37-25)22-8-3-5-19(13-22)17-35-28(40)41)27(39)36-21-7-4-6-20(14-21)26(34-16-18-10-11-18)23-9-1-2-12-33-23/h1-9,12-15,18,26,34-35H,10-11,16-17H2,(H,36,39)(H,40,41)
• InChIKey: JPNQEEREQVJFLB-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 121.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.57
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[5-[[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid?

The IUPAC name of [3-[5-[[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid (CID 175103588) is [3-[5-[[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid.

What is the SMILES notation for [3-[5-[[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid?

The canonical SMILES for [3-[5-[[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid is O=C(O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3ccccn3)c2)c1.

What is the InChIKey of [3-[5-[[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid?

The InChIKey is JPNQEEREQVJFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O3/c30-29(31,32)25-15-24(38(37-25)22-8-3-5-19(13-22)17-35-28(40)41)27(39)36-21-7-4-6-20(14-21)26(34-16-18-10-11-18)23-9-1-2-12-33-23/h1-9,12-15,18,26,34-35H,10-11,16-17H2,(H,36,39)(H,40,41).

What are the key properties of [3-[5-[[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid?

[3-[5-[[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid has a molecular weight of 564.57 g/mol, XLogP of 5.39, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid is sourced from PubChem (CID 175103588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).