1-[5-[6-[[4-[(E)-7-(dimethylamino)-4-oxohept-5-enoyl]piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-methylurea

C33H43F3N10O3 — CID 165074885

IUPAC1-[5-[6-[[4-[(E)-7-(dimethylamino)-4-oxohept-5-enoyl]piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-methylurea
SMILESCNC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCCCC3)c3cc(CN4CCN(C(=O)CCC(=O)/C=C/CN(C)C)CC4)cn3n2)cn1
InChIInChI=1S/C33H43F3N10O3/c1-37-32(49)39-28-19-26(33(34,35)36)25(20-38-28)30-40-31(45-12-5-4-6-13-45)27-18-23(22-46(27)41-30)21-43-14-16-44(17-15-43)29(48)10-9-24(47)8-7-11-42(2)3/h7-8,18-20,22H,4-6,9-17,21H2,1-3H3,(H2,37,38,39,49)/b8-7+
InChIKeyMNQZXLUOAHVNHB-BQYQJAHWSA-N
MW684.77 g/mol
LogP3.66
Rot. Bonds11

About 1-[5-[6-[[4-[(E)-7-(dimethylamino)-4-oxohept-5-enoyl]piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-methylurea

1-[5-[6-[[4-[(E)-7-(dimethylamino)-4-oxohept-5-enoyl]piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-methylurea (PubChem CID 165074885) has the molecular formula C33H43F3N10O3 and a molecular weight of 684.77 g/mol. Its IUPAC name is 1-[5-[6-[[4-[(E)-7-(dimethylamino)-4-oxohept-5-enoyl]piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-methylurea.

Molecular Properties

Compound Name1-[5-[6-[[4-[(E)-7-(dimethylamino)-4-oxohept-5-enoyl]piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-methylurea
PubChem CID165074885
Molecular FormulaC33H43F3N10O3
Molecular Weight684.77 g/mol
Exact Mass684.35
IUPAC Name1-[5-[6-[[4-[(E)-7-(dimethylamino)-4-oxohept-5-enoyl]piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-methylurea
SMILESCNC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCCCC3)c3cc(CN4CCN(C(=O)CCC(=O)/C=C/CN(C)C)CC4)cn3n2)cn1
InChIInChI=1S/C33H43F3N10O3/c1-37-32(49)39-28-19-26(33(34,35)36)25(20-38-28)30-40-31(45-12-5-4-6-13-45)27-18-23(22-46(27)41-30)21-43-14-16-44(17-15-43)29(48)10-9-24(47)8-7-11-42(2)3/h7-8,18-20,22H,4-6,9-17,21H2,1-3H3,(H2,37,38,39,49)/b8-7+
InChIKeyMNQZXLUOAHVNHB-BQYQJAHWSA-N
XLogP3.66
TPSA131.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.77
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-[[4-[(E)-7-(dimethylamino)-4-oxohept-5-enoyl]piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-methylurea?
The IUPAC name of 1-[5-[6-[[4-[(E)-7-(dimethylamino)-4-oxohept-5-enoyl]piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-methylurea (CID 165074885) is 1-[5-[6-[[4-[(E)-7-(dimethylamino)-4-oxohept-5-enoyl]piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-methylurea.
What is the SMILES notation for 1-[5-[6-[[4-[(E)-7-(dimethylamino)-4-oxohept-5-enoyl]piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-methylurea?
The canonical SMILES for 1-[5-[6-[[4-[(E)-7-(dimethylamino)-4-oxohept-5-enoyl]piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-methylurea is CNC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCCCC3)c3cc(CN4CCN(C(=O)CCC(=O)/C=C/CN(C)C)CC4)cn3n2)cn1.
What is the InChIKey of 1-[5-[6-[[4-[(E)-7-(dimethylamino)-4-oxohept-5-enoyl]piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-methylurea?
The InChIKey is MNQZXLUOAHVNHB-BQYQJAHWSA-N. The full InChI is InChI=1S/C33H43F3N10O3/c1-37-32(49)39-28-19-26(33(34,35)36)25(20-38-28)30-40-31(45-12-5-4-6-13-45)27-18-23(22-46(27)41-30)21-43-14-16-44(17-15-43)29(48)10-9-24(47)8-7-11-42(2)3/h7-8,18-20,22H,4-6,9-17,21H2,1-3H3,(H2,37,38,39,49)/b8-7+.
What are the key properties of 1-[5-[6-[[4-[(E)-7-(dimethylamino)-4-oxohept-5-enoyl]piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-methylurea?
1-[5-[6-[[4-[(E)-7-(dimethylamino)-4-oxohept-5-enoyl]piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-methylurea has a molecular weight of 684.77 g/mol, XLogP of 3.66, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-[[4-[(E)-7-(dimethylamino)-4-oxohept-5-enoyl]piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-methylurea is sourced from PubChem (CID 165074885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).