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;sulfur dioxide

C29H31F3N8O5S — CID 161014459

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;sulfur dioxide
SMILESCN1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(NC(=O)Oc5ccccc5)cc4C(F)(F)F)nn3c2)CC1.O=S=O
InChIInChI=1S/C29H31F3N8O3.O2S/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;1-3-2/h2-6,15-17,19H,7-14,18H2,1H3,(H,33,34,41);
InChIKeyTXNUPQGMMULMSA-UHFFFAOYSA-N
MW660.68 g/mol
LogP3.33
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;sulfur dioxide

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;sulfur dioxide (PubChem CID 161014459) has the molecular formula C29H31F3N8O5S and a molecular weight of 660.68 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;sulfur dioxide.

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;sulfur dioxide
PubChem CID161014459
Molecular FormulaC29H31F3N8O5S
Molecular Weight660.68 g/mol
Exact Mass660.21
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;sulfur dioxide
SMILESCN1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(NC(=O)Oc5ccccc5)cc4C(F)(F)F)nn3c2)CC1.O=S=O
InChIInChI=1S/C29H31F3N8O3.O2S/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;1-3-2/h2-6,15-17,19H,7-14,18H2,1H3,(H,33,34,41);
InChIKeyTXNUPQGMMULMSA-UHFFFAOYSA-N
XLogP3.33
TPSA134.50 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.68
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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;sulfur dioxide 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;sulfur dioxide?
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;sulfur dioxide (CID 161014459) 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;sulfur dioxide.
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;sulfur dioxide?
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;sulfur dioxide is CN1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(NC(=O)Oc5ccccc5)cc4C(F)(F)F)nn3c2)CC1.O=S=O.
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;sulfur dioxide?
The InChIKey is TXNUPQGMMULMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O3.O2S/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;1-3-2/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;sulfur dioxide?
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;sulfur dioxide has a molecular weight of 660.68 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 12 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;sulfur dioxide is sourced from PubChem (CID 161014459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).