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

C20H29FN10O — CID 122690492

IUPAC2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-7-ethyl-N-[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine
SMILESCCc1cnc2c(Nc3cn([C@@H]4CCN(C)C4)nc3OC)nc(N3C[C@@H](N)[C@H](F)C3)nn12
InChIInChI=1S/C20H29FN10O/c1-4-12-7-23-18-17(25-20(27-31(12)18)29-9-14(21)15(22)10-29)24-16-11-30(26-19(16)32-3)13-5-6-28(2)8-13/h7,11,13-15H,4-6,8-10,22H2,1-3H3,(H,24,25,27)/t13-,14-,15-/m1/s1
InChIKeyQVLHFHJECMIKPL-RBSFLKMASA-N
MW444.52 g/mol
LogP1.00
Rot. Bonds6

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

2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-7-ethyl-N-[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 122690492) has the molecular formula C20H29FN10O and a molecular weight of 444.52 g/mol. Its IUPAC name is 2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-7-ethyl-N-[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-7-ethyl-N-[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine
PubChem CID122690492
Molecular FormulaC20H29FN10O
Molecular Weight444.52 g/mol
Exact Mass444.25
IUPAC Name2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-7-ethyl-N-[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine
SMILESCCc1cnc2c(Nc3cn([C@@H]4CCN(C)C4)nc3OC)nc(N3C[C@@H](N)[C@H](F)C3)nn12
InChIInChI=1S/C20H29FN10O/c1-4-12-7-23-18-17(25-20(27-31(12)18)29-9-14(21)15(22)10-29)24-16-11-30(26-19(16)32-3)13-5-6-28(2)8-13/h7,11,13-15H,4-6,8-10,22H2,1-3H3,(H,24,25,27)/t13-,14-,15-/m1/s1
InChIKeyQVLHFHJECMIKPL-RBSFLKMASA-N
XLogP1.00
TPSA114.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.52
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-7-ethyl-N-[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-7-ethyl-N-[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine (CID 122690492) is 2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-7-ethyl-N-[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-7-ethyl-N-[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-7-ethyl-N-[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine is CCc1cnc2c(Nc3cn([C@@H]4CCN(C)C4)nc3OC)nc(N3C[C@@H](N)[C@H](F)C3)nn12.
What is the InChIKey of 2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-7-ethyl-N-[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is QVLHFHJECMIKPL-RBSFLKMASA-N. The full InChI is InChI=1S/C20H29FN10O/c1-4-12-7-23-18-17(25-20(27-31(12)18)29-9-14(21)15(22)10-29)24-16-11-30(26-19(16)32-3)13-5-6-28(2)8-13/h7,11,13-15H,4-6,8-10,22H2,1-3H3,(H,24,25,27)/t13-,14-,15-/m1/s1.
What are the key properties of 2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-7-ethyl-N-[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine?
2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-7-ethyl-N-[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 444.52 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-7-ethyl-N-[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 122690492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).