N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide

C23H31FN10O2 — CID 122690487

IUPACN-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C4CCN(C)C4)nc3OC)c3ncc(CC)n3n2)C[C@H]1F
InChIInChI=1S/C23H31FN10O2/c1-5-14-9-25-21-20(27-18-13-33(29-22(18)36-4)15-7-8-31(3)10-15)28-23(30-34(14)21)32-11-16(24)17(12-32)26-19(35)6-2/h6,9,13,15-17H,2,5,7-8,10-12H2,1,3-4H3,(H,26,35)(H,27,28,30)/t15?,16-,17-/m1/s1
InChIKeyIGZZKELTYVBNPO-YJEKIOLLSA-N
MW498.57 g/mol
LogP1.34
Rot. Bonds8

About N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide

N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide (PubChem CID 122690487) has the molecular formula C23H31FN10O2 and a molecular weight of 498.57 g/mol. Its IUPAC name is N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
PubChem CID122690487
Molecular FormulaC23H31FN10O2
Molecular Weight498.57 g/mol
Exact Mass498.26
IUPAC NameN-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C4CCN(C)C4)nc3OC)c3ncc(CC)n3n2)C[C@H]1F
InChIInChI=1S/C23H31FN10O2/c1-5-14-9-25-21-20(27-18-13-33(29-22(18)36-4)15-7-8-31(3)10-15)28-23(30-34(14)21)32-11-16(24)17(12-32)26-19(35)6-2/h6,9,13,15-17H,2,5,7-8,10-12H2,1,3-4H3,(H,26,35)(H,27,28,30)/t15?,16-,17-/m1/s1
InChIKeyIGZZKELTYVBNPO-YJEKIOLLSA-N
XLogP1.34
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.57
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide (CID 122690487) is N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C4CCN(C)C4)nc3OC)c3ncc(CC)n3n2)C[C@H]1F.
What is the InChIKey of N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
The InChIKey is IGZZKELTYVBNPO-YJEKIOLLSA-N. The full InChI is InChI=1S/C23H31FN10O2/c1-5-14-9-25-21-20(27-18-13-33(29-22(18)36-4)15-7-8-31(3)10-15)28-23(30-34(14)21)32-11-16(24)17(12-32)26-19(35)6-2/h6,9,13,15-17H,2,5,7-8,10-12H2,1,3-4H3,(H,26,35)(H,27,28,30)/t15?,16-,17-/m1/s1.
What are the key properties of N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide has a molecular weight of 498.57 g/mol, XLogP of 1.34, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 122690487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).