1-(4-fluorophenyl)-N-[(3S)-3-(hydroxymethyl)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]pyrazole-3-carboxamide

C21H20FN7O2 — CID 75203825

IUPAC1-(4-fluorophenyl)-N-[(3S)-3-(hydroxymethyl)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]pyrazole-3-carboxamide
SMILESO=C(N[C@@]1(CO)CCN(c2nccn3ccnc23)C1)c1ccn(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H20FN7O2/c22-15-1-3-16(4-2-15)29-9-5-17(26-29)20(31)25-21(14-30)6-10-28(13-21)19-18-23-7-11-27(18)12-8-24-19/h1-5,7-9,11-12,30H,6,10,13-14H2,(H,25,31)/t21-/m0/s1
InChIKeyNITVWDGEYKXFTG-NRFANRHFSA-N
MW421.44 g/mol
LogP1.43
Rot. Bonds5

About 1-(4-fluorophenyl)-N-[(3S)-3-(hydroxymethyl)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]pyrazole-3-carboxamide

1-(4-fluorophenyl)-N-[(3S)-3-(hydroxymethyl)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]pyrazole-3-carboxamide (PubChem CID 75203825) has the molecular formula C21H20FN7O2 and a molecular weight of 421.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[(3S)-3-(hydroxymethyl)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[(3S)-3-(hydroxymethyl)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]pyrazole-3-carboxamide
PubChem CID75203825
Molecular FormulaC21H20FN7O2
Molecular Weight421.44 g/mol
Exact Mass421.17
IUPAC Name1-(4-fluorophenyl)-N-[(3S)-3-(hydroxymethyl)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]pyrazole-3-carboxamide
SMILESO=C(N[C@@]1(CO)CCN(c2nccn3ccnc23)C1)c1ccn(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H20FN7O2/c22-15-1-3-16(4-2-15)29-9-5-17(26-29)20(31)25-21(14-30)6-10-28(13-21)19-18-23-7-11-27(18)12-8-24-19/h1-5,7-9,11-12,30H,6,10,13-14H2,(H,25,31)/t21-/m0/s1
InChIKeyNITVWDGEYKXFTG-NRFANRHFSA-N
XLogP1.43
TPSA100.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[(3S)-3-(hydroxymethyl)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[(3S)-3-(hydroxymethyl)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]pyrazole-3-carboxamide (CID 75203825) is 1-(4-fluorophenyl)-N-[(3S)-3-(hydroxymethyl)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[(3S)-3-(hydroxymethyl)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[(3S)-3-(hydroxymethyl)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]pyrazole-3-carboxamide is O=C(N[C@@]1(CO)CCN(c2nccn3ccnc23)C1)c1ccn(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[(3S)-3-(hydroxymethyl)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]pyrazole-3-carboxamide?
The InChIKey is NITVWDGEYKXFTG-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20FN7O2/c22-15-1-3-16(4-2-15)29-9-5-17(26-29)20(31)25-21(14-30)6-10-28(13-21)19-18-23-7-11-27(18)12-8-24-19/h1-5,7-9,11-12,30H,6,10,13-14H2,(H,25,31)/t21-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-N-[(3S)-3-(hydroxymethyl)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]pyrazole-3-carboxamide?
1-(4-fluorophenyl)-N-[(3S)-3-(hydroxymethyl)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]pyrazole-3-carboxamide has a molecular weight of 421.44 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[(3S)-3-(hydroxymethyl)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 75203825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).