1-[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]-3-propan-2-ylurea

C27H36F3N9O4S — CID 146544525

IUPAC1-[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]-3-propan-2-ylurea
SMILESCc1c(CN2CCN(S(C)(=O)=O)CC2)cc2c(N3CCOCC3)nc(-c3cnc(NC(=O)NC(C)C)cc3C(F)(F)F)nn12
InChIInChI=1S/C27H36F3N9O4S/c1-17(2)32-26(40)33-23-14-21(27(28,29)30)20(15-31-23)24-34-25(37-9-11-43-12-10-37)22-13-19(18(3)39(22)35-24)16-36-5-7-38(8-6-36)44(4,41)42/h13-15,17H,5-12,16H2,1-4H3,(H2,31,32,33,40)
InChIKeyWOSFPLHAAXYDER-UHFFFAOYSA-N
MW639.71 g/mol
LogP2.56
Rot. Bonds7

About 1-[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]-3-propan-2-ylurea

1-[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]-3-propan-2-ylurea (PubChem CID 146544525) has the molecular formula C27H36F3N9O4S and a molecular weight of 639.71 g/mol. Its IUPAC name is 1-[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]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[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]-3-propan-2-ylurea
PubChem CID146544525
Molecular FormulaC27H36F3N9O4S
Molecular Weight639.71 g/mol
Exact Mass639.26
IUPAC Name1-[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]-3-propan-2-ylurea
SMILESCc1c(CN2CCN(S(C)(=O)=O)CC2)cc2c(N3CCOCC3)nc(-c3cnc(NC(=O)NC(C)C)cc3C(F)(F)F)nn12
InChIInChI=1S/C27H36F3N9O4S/c1-17(2)32-26(40)33-23-14-21(27(28,29)30)20(15-31-23)24-34-25(37-9-11-43-12-10-37)22-13-19(18(3)39(22)35-24)16-36-5-7-38(8-6-36)44(4,41)42/h13-15,17H,5-12,16H2,1-4H3,(H2,31,32,33,40)
InChIKeyWOSFPLHAAXYDER-UHFFFAOYSA-N
XLogP2.56
TPSA137.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.71
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[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]-3-propan-2-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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]-3-propan-2-ylurea?
The IUPAC name of 1-[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]-3-propan-2-ylurea (CID 146544525) is 1-[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]-3-propan-2-ylurea.
What is the SMILES notation for 1-[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]-3-propan-2-ylurea?
The canonical SMILES for 1-[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]-3-propan-2-ylurea is Cc1c(CN2CCN(S(C)(=O)=O)CC2)cc2c(N3CCOCC3)nc(-c3cnc(NC(=O)NC(C)C)cc3C(F)(F)F)nn12.
What is the InChIKey of 1-[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]-3-propan-2-ylurea?
The InChIKey is WOSFPLHAAXYDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N9O4S/c1-17(2)32-26(40)33-23-14-21(27(28,29)30)20(15-31-23)24-34-25(37-9-11-43-12-10-37)22-13-19(18(3)39(22)35-24)16-36-5-7-38(8-6-36)44(4,41)42/h13-15,17H,5-12,16H2,1-4H3,(H2,31,32,33,40).
What are the key properties of 1-[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]-3-propan-2-ylurea?
1-[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]-3-propan-2-ylurea has a molecular weight of 639.71 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]-3-propan-2-ylurea is sourced from PubChem (CID 146544525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).