3-(2-fluorocyclohexyl)-18-(4-methyl-2-pyridinyl)-13-propan-2-yl-10,13,17-triazapentacyclo[13.8.0.02,10.04,9.016,21]tricosa-1(15),2,4(9),5,7,16(21),17,19,22-nonaene-7-carboxylic acid

C36H37FN4O2 — CID 25269887

IUPAC3-(2-fluorocyclohexyl)-18-(4-methyl-2-pyridinyl)-13-propan-2-yl-10,13,17-triazapentacyclo[13.8.0.02,10.04,9.016,21]tricosa-1(15),2,4(9),5,7,16(21),17,19,22-nonaene-7-carboxylic acid
SMILESCc1ccnc(-c2ccc3ccc4c(c3n2)CN(C(C)C)CCn2c-4c(C3CCCCC3F)c3ccc(C(=O)O)cc32)c1
InChIInChI=1S/C36H37FN4O2/c1-21(2)40-16-17-41-32-19-24(36(42)43)9-12-27(32)33(26-6-4-5-7-29(26)37)35(41)25-11-8-23-10-13-30(39-34(23)28(25)20-40)31-18-22(3)14-15-38-31/h8-15,18-19,21,26,29H,4-7,16-17,20H2,1-3H3,(H,42,43)
InChIKeyXEUVHVWEYPJHHY-UHFFFAOYSA-N
MW576.72 g/mol
LogP8.14
Rot. Bonds4

About 3-(2-fluorocyclohexyl)-18-(4-methyl-2-pyridinyl)-13-propan-2-yl-10,13,17-triazapentacyclo[13.8.0.02,10.04,9.016,21]tricosa-1(15),2,4(9),5,7,16(21),17,19,22-nonaene-7-carboxylic acid

3-(2-fluorocyclohexyl)-18-(4-methyl-2-pyridinyl)-13-propan-2-yl-10,13,17-triazapentacyclo[13.8.0.02,10.04,9.016,21]tricosa-1(15),2,4(9),5,7,16(21),17,19,22-nonaene-7-carboxylic acid (PubChem CID 25269887) has the molecular formula C36H37FN4O2 and a molecular weight of 576.72 g/mol. Its IUPAC name is 3-(2-fluorocyclohexyl)-18-(4-methyl-2-pyridinyl)-13-propan-2-yl-10,13,17-triazapentacyclo[13.8.0.02,10.04,9.016,21]tricosa-1(15),2,4(9),5,7,16(21),17,19,22-nonaene-7-carboxylic acid.

Molecular Properties

Compound Name3-(2-fluorocyclohexyl)-18-(4-methyl-2-pyridinyl)-13-propan-2-yl-10,13,17-triazapentacyclo[13.8.0.02,10.04,9.016,21]tricosa-1(15),2,4(9),5,7,16(21),17,19,22-nonaene-7-carboxylic acid
PubChem CID25269887
Molecular FormulaC36H37FN4O2
Molecular Weight576.72 g/mol
Exact Mass576.29
IUPAC Name3-(2-fluorocyclohexyl)-18-(4-methyl-2-pyridinyl)-13-propan-2-yl-10,13,17-triazapentacyclo[13.8.0.02,10.04,9.016,21]tricosa-1(15),2,4(9),5,7,16(21),17,19,22-nonaene-7-carboxylic acid
SMILESCc1ccnc(-c2ccc3ccc4c(c3n2)CN(C(C)C)CCn2c-4c(C3CCCCC3F)c3ccc(C(=O)O)cc32)c1
InChIInChI=1S/C36H37FN4O2/c1-21(2)40-16-17-41-32-19-24(36(42)43)9-12-27(32)33(26-6-4-5-7-29(26)37)35(41)25-11-8-23-10-13-30(39-34(23)28(25)20-40)31-18-22(3)14-15-38-31/h8-15,18-19,21,26,29H,4-7,16-17,20H2,1-3H3,(H,42,43)
InChIKeyXEUVHVWEYPJHHY-UHFFFAOYSA-N
XLogP8.14
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.72
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2-fluorocyclohexyl)-18-(4-methyl-2-pyridinyl)-13-propan-2-yl-10,13,17-triazapentacyclo[13.8.0.02,10.04,9.016,21]tricosa-1(15),2,4(9),5,7,16(21),17,19,22-nonaene-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorocyclohexyl)-18-(4-methyl-2-pyridinyl)-13-propan-2-yl-10,13,17-triazapentacyclo[13.8.0.02,10.04,9.016,21]tricosa-1(15),2,4(9),5,7,16(21),17,19,22-nonaene-7-carboxylic acid?
The IUPAC name of 3-(2-fluorocyclohexyl)-18-(4-methyl-2-pyridinyl)-13-propan-2-yl-10,13,17-triazapentacyclo[13.8.0.02,10.04,9.016,21]tricosa-1(15),2,4(9),5,7,16(21),17,19,22-nonaene-7-carboxylic acid (CID 25269887) is 3-(2-fluorocyclohexyl)-18-(4-methyl-2-pyridinyl)-13-propan-2-yl-10,13,17-triazapentacyclo[13.8.0.02,10.04,9.016,21]tricosa-1(15),2,4(9),5,7,16(21),17,19,22-nonaene-7-carboxylic acid.
What is the SMILES notation for 3-(2-fluorocyclohexyl)-18-(4-methyl-2-pyridinyl)-13-propan-2-yl-10,13,17-triazapentacyclo[13.8.0.02,10.04,9.016,21]tricosa-1(15),2,4(9),5,7,16(21),17,19,22-nonaene-7-carboxylic acid?
The canonical SMILES for 3-(2-fluorocyclohexyl)-18-(4-methyl-2-pyridinyl)-13-propan-2-yl-10,13,17-triazapentacyclo[13.8.0.02,10.04,9.016,21]tricosa-1(15),2,4(9),5,7,16(21),17,19,22-nonaene-7-carboxylic acid is Cc1ccnc(-c2ccc3ccc4c(c3n2)CN(C(C)C)CCn2c-4c(C3CCCCC3F)c3ccc(C(=O)O)cc32)c1.
What is the InChIKey of 3-(2-fluorocyclohexyl)-18-(4-methyl-2-pyridinyl)-13-propan-2-yl-10,13,17-triazapentacyclo[13.8.0.02,10.04,9.016,21]tricosa-1(15),2,4(9),5,7,16(21),17,19,22-nonaene-7-carboxylic acid?
The InChIKey is XEUVHVWEYPJHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN4O2/c1-21(2)40-16-17-41-32-19-24(36(42)43)9-12-27(32)33(26-6-4-5-7-29(26)37)35(41)25-11-8-23-10-13-30(39-34(23)28(25)20-40)31-18-22(3)14-15-38-31/h8-15,18-19,21,26,29H,4-7,16-17,20H2,1-3H3,(H,42,43).
What are the key properties of 3-(2-fluorocyclohexyl)-18-(4-methyl-2-pyridinyl)-13-propan-2-yl-10,13,17-triazapentacyclo[13.8.0.02,10.04,9.016,21]tricosa-1(15),2,4(9),5,7,16(21),17,19,22-nonaene-7-carboxylic acid?
3-(2-fluorocyclohexyl)-18-(4-methyl-2-pyridinyl)-13-propan-2-yl-10,13,17-triazapentacyclo[13.8.0.02,10.04,9.016,21]tricosa-1(15),2,4(9),5,7,16(21),17,19,22-nonaene-7-carboxylic acid has a molecular weight of 576.72 g/mol, XLogP of 8.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorocyclohexyl)-18-(4-methyl-2-pyridinyl)-13-propan-2-yl-10,13,17-triazapentacyclo[13.8.0.02,10.04,9.016,21]tricosa-1(15),2,4(9),5,7,16(21),17,19,22-nonaene-7-carboxylic acid is sourced from PubChem (CID 25269887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).