N-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide

C22H23F3N6O2 — CID 70215051

IUPACN-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)cc(Oc3cc(CN4CCCC4)ccn3)cc2[nH]1
InChIInChI=1S/C22H23F3N6O2/c1-30(21(26)27)20(32)18-11-15-16(22(23,24)25)9-14(10-17(15)29-18)33-19-8-13(4-5-28-19)12-31-6-2-3-7-31/h4-5,8-11,29H,2-3,6-7,12H2,1H3,(H3,26,27)
InChIKeyKQDGVPUAPMGUOQ-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.94
Rot. Bonds5

About N-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide

N-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide (PubChem CID 70215051) has the molecular formula C22H23F3N6O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is N-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide
PubChem CID70215051
Molecular FormulaC22H23F3N6O2
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC NameN-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)cc(Oc3cc(CN4CCCC4)ccn3)cc2[nH]1
InChIInChI=1S/C22H23F3N6O2/c1-30(21(26)27)20(32)18-11-15-16(22(23,24)25)9-14(10-17(15)29-18)33-19-8-13(4-5-28-19)12-31-6-2-3-7-31/h4-5,8-11,29H,2-3,6-7,12H2,1H3,(H3,26,27)
InChIKeyKQDGVPUAPMGUOQ-UHFFFAOYSA-N
XLogP3.94
TPSA111.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The IUPAC name of N-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide (CID 70215051) is N-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The canonical SMILES for N-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide is [H]/N=C(\N)N(C)C(=O)c1cc2c(C(F)(F)F)cc(Oc3cc(CN4CCCC4)ccn3)cc2[nH]1.
What is the InChIKey of N-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide?
The InChIKey is KQDGVPUAPMGUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O2/c1-30(21(26)27)20(32)18-11-15-16(22(23,24)25)9-14(10-17(15)29-18)33-19-8-13(4-5-28-19)12-31-6-2-3-7-31/h4-5,8-11,29H,2-3,6-7,12H2,1H3,(H3,26,27).
What are the key properties of N-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide?
N-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide has a molecular weight of 460.46 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-N-methyl-6-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 70215051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).