phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate

C30H33F3N8O5S — CID 146544520

IUPACphenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
SMILESCc1c(CN2CCN(S(C)(=O)=O)CC2)cc2c(N3CCOCC3)nc(-c3cnc(NC(=O)Oc4ccccc4)cc3C(F)(F)F)nn12
InChIInChI=1S/C30H33F3N8O5S/c1-20-21(19-38-8-10-40(11-9-38)47(2,43)44)16-25-28(39-12-14-45-15-13-39)36-27(37-41(20)25)23-18-34-26(17-24(23)30(31,32)33)35-29(42)46-22-6-4-3-5-7-22/h3-7,16-18H,8-15,19H2,1-2H3,(H,34,35,42)
InChIKeyQTSKJIJPPSGRII-UHFFFAOYSA-N
MW674.71 g/mol
LogP3.64
Rot. Bonds7

About phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate

phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate (PubChem CID 146544520) has the molecular formula C30H33F3N8O5S and a molecular weight of 674.71 g/mol. Its IUPAC name is phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Namephenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
PubChem CID146544520
Molecular FormulaC30H33F3N8O5S
Molecular Weight674.71 g/mol
Exact Mass674.22
IUPAC Namephenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
SMILESCc1c(CN2CCN(S(C)(=O)=O)CC2)cc2c(N3CCOCC3)nc(-c3cnc(NC(=O)Oc4ccccc4)cc3C(F)(F)F)nn12
InChIInChI=1S/C30H33F3N8O5S/c1-20-21(19-38-8-10-40(11-9-38)47(2,43)44)16-25-28(39-12-14-45-15-13-39)36-27(37-41(20)25)23-18-34-26(17-24(23)30(31,32)33)35-29(42)46-22-6-4-3-5-7-22/h3-7,16-18H,8-15,19H2,1-2H3,(H,34,35,42)
InChIKeyQTSKJIJPPSGRII-UHFFFAOYSA-N
XLogP3.64
TPSA134.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.71
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?
The IUPAC name of phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate (CID 146544520) is phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate.
What is the SMILES notation for phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?
The canonical SMILES for phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate is Cc1c(CN2CCN(S(C)(=O)=O)CC2)cc2c(N3CCOCC3)nc(-c3cnc(NC(=O)Oc4ccccc4)cc3C(F)(F)F)nn12.
What is the InChIKey of phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?
The InChIKey is QTSKJIJPPSGRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O5S/c1-20-21(19-38-8-10-40(11-9-38)47(2,43)44)16-25-28(39-12-14-45-15-13-39)36-27(37-41(20)25)23-18-34-26(17-24(23)30(31,32)33)35-29(42)46-22-6-4-3-5-7-22/h3-7,16-18H,8-15,19H2,1-2H3,(H,34,35,42).
What are the key properties of phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?
phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate has a molecular weight of 674.71 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 146544520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).