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

C29H31F3N8O3 — CID 118084844

IUPACphenyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
SMILESCN1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(NC(=O)Oc5ccccc5)cc4C(F)(F)F)nn3c2)CC1
InChIInChI=1S/C29H31F3N8O3/c1-37-7-9-38(10-8-37)18-20-15-24-27(39-11-13-42-14-12-39)35-26(36-40(24)19-20)22-17-33-25(16-23(22)29(30,31)32)34-28(41)43-21-5-3-2-4-6-21/h2-6,15-17,19H,7-14,18H2,1H3,(H,33,34,41)
InChIKeyFQGNFBMUOQRKDD-UHFFFAOYSA-N
MW596.61 g/mol
LogP4.01
Rot. Bonds6

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

phenyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate (PubChem CID 118084844) has the molecular formula C29H31F3N8O3 and a molecular weight of 596.61 g/mol. Its IUPAC name is phenyl N-[5-[6-[(4-methylpiperazin-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-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
PubChem CID118084844
Molecular FormulaC29H31F3N8O3
Molecular Weight596.61 g/mol
Exact Mass596.25
IUPAC Namephenyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
SMILESCN1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(NC(=O)Oc5ccccc5)cc4C(F)(F)F)nn3c2)CC1
InChIInChI=1S/C29H31F3N8O3/c1-37-7-9-38(10-8-37)18-20-15-24-27(39-11-13-42-14-12-39)35-26(36-40(24)19-20)22-17-33-25(16-23(22)29(30,31)32)34-28(41)43-21-5-3-2-4-6-21/h2-6,15-17,19H,7-14,18H2,1H3,(H,33,34,41)
InChIKeyFQGNFBMUOQRKDD-UHFFFAOYSA-N
XLogP4.01
TPSA100.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.61
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze phenyl N-[5-[6-[(4-methylpiperazin-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-[6-[(4-methylpiperazin-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-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate (CID 118084844) is phenyl N-[5-[6-[(4-methylpiperazin-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-[6-[(4-methylpiperazin-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-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate is CN1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(NC(=O)Oc5ccccc5)cc4C(F)(F)F)nn3c2)CC1.
What is the InChIKey of phenyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?
The InChIKey is FQGNFBMUOQRKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O3/c1-37-7-9-38(10-8-37)18-20-15-24-27(39-11-13-42-14-12-39)35-26(36-40(24)19-20)22-17-33-25(16-23(22)29(30,31)32)34-28(41)43-21-5-3-2-4-6-21/h2-6,15-17,19H,7-14,18H2,1H3,(H,33,34,41).
What are the key properties of phenyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?
phenyl N-[5-[6-[(4-methylpiperazin-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 596.61 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[5-[6-[(4-methylpiperazin-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 118084844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).