4-[5-[2-(3-tert-butyl-1-methylpyrazol-5-yl)acetyl]-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C28H35N7O2 — CID 58238787

IUPAC4-[5-[2-(3-tert-butyl-1-methylpyrazol-5-yl)acetyl]-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCc1ccc(C(=O)Cc2cc(C(C)(C)C)nn2C)cc1Nc1ncnn2cc(C(=O)NC(C)C)c(C)c12
InChIInChI=1S/C28H35N7O2/c1-16(2)31-27(37)21-14-35-25(18(21)4)26(29-15-30-35)32-22-11-19(10-9-17(22)3)23(36)12-20-13-24(28(5,6)7)33-34(20)8/h9-11,13-16H,12H2,1-8H3,(H,31,37)(H,29,30,32)
InChIKeyKDDPSVIRFKNOBY-UHFFFAOYSA-N
MW501.64 g/mol
LogP4.68
Rot. Bonds7

About 4-[5-[2-(3-tert-butyl-1-methylpyrazol-5-yl)acetyl]-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

4-[5-[2-(3-tert-butyl-1-methylpyrazol-5-yl)acetyl]-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 58238787) has the molecular formula C28H35N7O2 and a molecular weight of 501.64 g/mol. Its IUPAC name is 4-[5-[2-(3-tert-butyl-1-methylpyrazol-5-yl)acetyl]-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name4-[5-[2-(3-tert-butyl-1-methylpyrazol-5-yl)acetyl]-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID58238787
Molecular FormulaC28H35N7O2
Molecular Weight501.64 g/mol
Exact Mass501.29
IUPAC Name4-[5-[2-(3-tert-butyl-1-methylpyrazol-5-yl)acetyl]-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCc1ccc(C(=O)Cc2cc(C(C)(C)C)nn2C)cc1Nc1ncnn2cc(C(=O)NC(C)C)c(C)c12
InChIInChI=1S/C28H35N7O2/c1-16(2)31-27(37)21-14-35-25(18(21)4)26(29-15-30-35)32-22-11-19(10-9-17(22)3)23(36)12-20-13-24(28(5,6)7)33-34(20)8/h9-11,13-16H,12H2,1-8H3,(H,31,37)(H,29,30,32)
InChIKeyKDDPSVIRFKNOBY-UHFFFAOYSA-N
XLogP4.68
TPSA106.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.64
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(3-tert-butyl-1-methylpyrazol-5-yl)acetyl]-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 4-[5-[2-(3-tert-butyl-1-methylpyrazol-5-yl)acetyl]-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 58238787) is 4-[5-[2-(3-tert-butyl-1-methylpyrazol-5-yl)acetyl]-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 4-[5-[2-(3-tert-butyl-1-methylpyrazol-5-yl)acetyl]-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 4-[5-[2-(3-tert-butyl-1-methylpyrazol-5-yl)acetyl]-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is Cc1ccc(C(=O)Cc2cc(C(C)(C)C)nn2C)cc1Nc1ncnn2cc(C(=O)NC(C)C)c(C)c12.
What is the InChIKey of 4-[5-[2-(3-tert-butyl-1-methylpyrazol-5-yl)acetyl]-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is KDDPSVIRFKNOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O2/c1-16(2)31-27(37)21-14-35-25(18(21)4)26(29-15-30-35)32-22-11-19(10-9-17(22)3)23(36)12-20-13-24(28(5,6)7)33-34(20)8/h9-11,13-16H,12H2,1-8H3,(H,31,37)(H,29,30,32).
What are the key properties of 4-[5-[2-(3-tert-butyl-1-methylpyrazol-5-yl)acetyl]-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
4-[5-[2-(3-tert-butyl-1-methylpyrazol-5-yl)acetyl]-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 501.64 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(3-tert-butyl-1-methylpyrazol-5-yl)acetyl]-2-methylanilino]-5-methyl-N-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 58238787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).