N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C20H19N7OS — CID 11984538

IUPACN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C20H19N7OS/c1-12-11-17(25-24-12)22-18-16-3-2-10-27(16)26-20(23-18)29-15-8-6-14(7-9-15)21-19(28)13-4-5-13/h2-3,6-11,13H,4-5H2,1H3,(H,21,28)(H2,22,23,24,25,26)
InChIKeyNOHJLJNUPONZRF-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.00
Rot. Bonds6

About N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 11984538) has the molecular formula C20H19N7OS and a molecular weight of 405.49 g/mol. Its IUPAC name is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID11984538
Molecular FormulaC20H19N7OS
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C20H19N7OS/c1-12-11-17(25-24-12)22-18-16-3-2-10-27(16)26-20(23-18)29-15-8-6-14(7-9-15)21-19(28)13-4-5-13/h2-3,6-11,13H,4-5H2,1H3,(H,21,28)(H2,22,23,24,25,26)
InChIKeyNOHJLJNUPONZRF-UHFFFAOYSA-N
XLogP4.00
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 11984538) is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cccc23)n[nH]1.
What is the InChIKey of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is NOHJLJNUPONZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7OS/c1-12-11-17(25-24-12)22-18-16-3-2-10-27(16)26-20(23-18)29-15-8-6-14(7-9-15)21-19(28)13-4-5-13/h2-3,6-11,13H,4-5H2,1H3,(H,21,28)(H2,22,23,24,25,26).
What are the key properties of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 405.49 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 11984538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).