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

C20H17F2N7OS — CID 53340808

IUPAC2,2-difluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropane-1-carboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4(F)F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C20H17F2N7OS/c1-11-9-16(27-26-11)24-17-15-3-2-8-29(15)28-19(25-17)31-13-6-4-12(5-7-13)23-18(30)14-10-20(14,21)22/h2-9,14H,10H2,1H3,(H,23,30)(H2,24,25,26,27,28)
InChIKeyDPIPKANVQBMBAP-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.25
Rot. Bonds6

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

2,2-difluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropane-1-carboxamide (PubChem CID 53340808) has the molecular formula C20H17F2N7OS and a molecular weight of 441.47 g/mol. Its IUPAC name is 2,2-difluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-difluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropane-1-carboxamide
PubChem CID53340808
Molecular FormulaC20H17F2N7OS
Molecular Weight441.47 g/mol
Exact Mass441.12
IUPAC Name2,2-difluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropane-1-carboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4(F)F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C20H17F2N7OS/c1-11-9-16(27-26-11)24-17-15-3-2-8-29(15)28-19(25-17)31-13-6-4-12(5-7-13)23-18(30)14-10-20(14,21)22/h2-9,14H,10H2,1H3,(H,23,30)(H2,24,25,26,27,28)
InChIKeyDPIPKANVQBMBAP-UHFFFAOYSA-N
XLogP4.25
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-difluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropane-1-carboxamide (CID 53340808) is 2,2-difluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-difluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-difluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropane-1-carboxamide is Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4(F)F)cc3)nn3cccc23)n[nH]1.
What is the InChIKey of 2,2-difluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropane-1-carboxamide?
The InChIKey is DPIPKANVQBMBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N7OS/c1-11-9-16(27-26-11)24-17-15-3-2-8-29(15)28-19(25-17)31-13-6-4-12(5-7-13)23-18(30)14-10-20(14,21)22/h2-9,14H,10H2,1H3,(H,23,30)(H2,24,25,26,27,28).
What are the key properties of 2,2-difluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropane-1-carboxamide?
2,2-difluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropane-1-carboxamide has a molecular weight of 441.47 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 53340808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).