4-amino-7-(3-carbamoylphenyl)-N-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide

C20H22N6O3 — CID 71225386

IUPAC4-amino-7-(3-carbamoylphenyl)-N-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESNC(=O)c1cccc(-c2cc(C(=O)NC3CCC(O)CC3)c3c(N)ncnn23)c1
InChIInChI=1S/C20H22N6O3/c21-18-17-15(20(29)25-13-4-6-14(27)7-5-13)9-16(26(17)24-10-23-18)11-2-1-3-12(8-11)19(22)28/h1-3,8-10,13-14,27H,4-7H2,(H2,22,28)(H,25,29)(H2,21,23,24)
InChIKeyVTOFNBOHAUUAEY-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.11
Rot. Bonds4

About 4-amino-7-(3-carbamoylphenyl)-N-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide

4-amino-7-(3-carbamoylphenyl)-N-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (PubChem CID 71225386) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 4-amino-7-(3-carbamoylphenyl)-N-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.

Molecular Properties

Compound Name4-amino-7-(3-carbamoylphenyl)-N-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
PubChem CID71225386
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name4-amino-7-(3-carbamoylphenyl)-N-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESNC(=O)c1cccc(-c2cc(C(=O)NC3CCC(O)CC3)c3c(N)ncnn23)c1
InChIInChI=1S/C20H22N6O3/c21-18-17-15(20(29)25-13-4-6-14(27)7-5-13)9-16(26(17)24-10-23-18)11-2-1-3-12(8-11)19(22)28/h1-3,8-10,13-14,27H,4-7H2,(H2,22,28)(H,25,29)(H2,21,23,24)
InChIKeyVTOFNBOHAUUAEY-UHFFFAOYSA-N
XLogP1.11
TPSA148.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-(3-carbamoylphenyl)-N-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The IUPAC name of 4-amino-7-(3-carbamoylphenyl)-N-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (CID 71225386) is 4-amino-7-(3-carbamoylphenyl)-N-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.
What is the SMILES notation for 4-amino-7-(3-carbamoylphenyl)-N-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The canonical SMILES for 4-amino-7-(3-carbamoylphenyl)-N-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is NC(=O)c1cccc(-c2cc(C(=O)NC3CCC(O)CC3)c3c(N)ncnn23)c1.
What is the InChIKey of 4-amino-7-(3-carbamoylphenyl)-N-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The InChIKey is VTOFNBOHAUUAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c21-18-17-15(20(29)25-13-4-6-14(27)7-5-13)9-16(26(17)24-10-23-18)11-2-1-3-12(8-11)19(22)28/h1-3,8-10,13-14,27H,4-7H2,(H2,22,28)(H,25,29)(H2,21,23,24).
What are the key properties of 4-amino-7-(3-carbamoylphenyl)-N-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
4-amino-7-(3-carbamoylphenyl)-N-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide has a molecular weight of 394.44 g/mol, XLogP of 1.11, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-(3-carbamoylphenyl)-N-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is sourced from PubChem (CID 71225386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).